3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride

C215H316Cl8N48O36 — CID 159558810

IUPAC3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride
SMILESC.C.C.C.CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3CC(C(=O)NN4C(=O)c5ccccc5C4=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)NN1C(=O)c2ccccc2C1=O)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)Cc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)Cc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccn4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccn1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccn4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccn1)C(C)(C)C.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C54H66N12O12.C53H78N12O8.2C52H74N12O8.4CH4.8ClH/c1-27(55-9)41(67)59-39(53(3,4)5)51(77)63-25-31(23-37(63)45(71)61-65-47(73)33-18-11-12-19-34(33)48(65)74)57-43(69)29-16-15-17-30(22-29)44(70)58-32-24-38(46(72)62-66-49(75)35-20-13-14-21-36(35)50(66)76)64(26-32)52(78)40(54(6,7)8)60-42(68)28(2)56-10;1-30(23-34-19-15-13-16-20-34)56-48(70)40-25-36(28-64(40)50(72)42(52(5,6)7)60-44(66)32(3)54-11)58-46(68)38-27-39(63-62-38)47(69)59-37-26-41(49(71)57-31(2)24-35-21-17-14-18-22-35)65(29-37)51(73)43(53(8,9)10)61-45(67)33(4)55-12;2*1-29(37-20-13-15-22-55-37)57-47(69)39-25-35(27-63(39)49(71)41(51(5,6)7)61-43(65)31(3)53-11)59-45(67)33-18-17-19-34(24-33)46(68)60-36-26-40(48(70)58-30(2)38-21-14-16-23-56-38)64(28-36)50(72)42(52(8,9)10)62-44(66)32(4)54-12;;;;;;;;;;;;/h11-22,27-28,31-32,37-40,55-56H,23-26H2,1-10H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,71)(H,62,72);13-22,27,30-33,36-37,40-43,54-55H,23-26,28-29H2,1-12H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,66)(H,61,67)(H,62,63);2*13-24,29-32,35-36,39-42,53-54H,25-28H2,1-12H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,65)(H,62,66);4*1H4;8*1H/t27-,28-,31-,32-,37?,38?,39+,40?;30-,31-,32+,33+,36+,37+,40+,41+,42-,43-;2*29-,30-,31+,32+,35+,36+,39+,40+,41-,42-;;;;;;;;;;;;/m0111............/s1
InChIKeyIWMIRGBDTBBHAP-JLNWCKRXSA-N
MW4432.82 g/mol
LogP11.33
Rot. Bonds72

About 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride

3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride (PubChem CID 159558810) has the molecular formula C215H316Cl8N48O36 and a molecular weight of 4432.82 g/mol. Its IUPAC name is 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride.

Molecular Properties

Compound Name3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride
PubChem CID159558810
Molecular FormulaC215H316Cl8N48O36
Molecular Weight4432.82 g/mol
Exact Mass4426.19
IUPAC Name3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride
SMILESC.C.C.C.CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3CC(C(=O)NN4C(=O)c5ccccc5C4=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)NN1C(=O)c2ccccc2C1=O)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)Cc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)Cc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccn4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccn1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccn4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccn1)C(C)(C)C.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C54H66N12O12.C53H78N12O8.2C52H74N12O8.4CH4.8ClH/c1-27(55-9)41(67)59-39(53(3,4)5)51(77)63-25-31(23-37(63)45(71)61-65-47(73)33-18-11-12-19-34(33)48(65)74)57-43(69)29-16-15-17-30(22-29)44(70)58-32-24-38(46(72)62-66-49(75)35-20-13-14-21-36(35)50(66)76)64(26-32)52(78)40(54(6,7)8)60-42(68)28(2)56-10;1-30(23-34-19-15-13-16-20-34)56-48(70)40-25-36(28-64(40)50(72)42(52(5,6)7)60-44(66)32(3)54-11)58-46(68)38-27-39(63-62-38)47(69)59-37-26-41(49(71)57-31(2)24-35-21-17-14-18-22-35)65(29-37)51(73)43(53(8,9)10)61-45(67)33(4)55-12;2*1-29(37-20-13-15-22-55-37)57-47(69)39-25-35(27-63(39)49(71)41(51(5,6)7)61-43(65)31(3)53-11)59-45(67)33-18-17-19-34(24-33)46(68)60-36-26-40(48(70)58-30(2)38-21-14-16-23-56-38)64(28-36)50(72)42(52(8,9)10)62-44(66)32(4)54-12;;;;;;;;;;;;/h11-22,27-28,31-32,37-40,55-56H,23-26H2,1-10H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,71)(H,62,72);13-22,27,30-33,36-37,40-43,54-55H,23-26,28-29H2,1-12H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,66)(H,61,67)(H,62,63);2*13-24,29-32,35-36,39-42,53-54H,25-28H2,1-12H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,65)(H,62,66);4*1H4;8*1H/t27-,28-,31-,32-,37?,38?,39+,40?;30-,31-,32+,33+,36+,37+,40+,41+,42-,43-;2*29-,30-,31+,32+,35+,36+,39+,40+,41-,42-;;;;;;;;;;;;/m0111............/s1
InChIKeyIWMIRGBDTBBHAP-JLNWCKRXSA-N
XLogP11.33
TPSA1112.12 Ų
H-Bond Donors33
H-Bond Acceptors49
Rotatable Bonds72
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004432.82
LogP ≤ 511.33
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1049

Analyze 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 53232926
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 58384260
3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 123486102
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-3-N-[(3S)-5-(9H-fluoren-9-ylcarbamoyl)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 53232707
5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 159537710
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N,5-N-dimethyl-1H-pyrazole-3,5-dicarboxamide;methane;3-N-[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-5-N-[(3S,5S)-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;tetrahydrochloride
CID 161434516
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 88912778
1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;2-N,6-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-oxopyran-2,6-dicarboxamide
CID 159382927
1-N,3-N-bis[5-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 123974808
3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 157166359
3-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-naphthalen-1-ylethylcarbamoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;tetrahydrochloride
CID 159461253
3-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-methyl-5-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]pyrazole-3,5-dicarboxamide
CID 53232819

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride?
The IUPAC name of 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride (CID 159558810) is 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride.
What is the SMILES notation for 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride?
The canonical SMILES for 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride is C.C.C.C.CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3CC(C(=O)NN4C(=O)c5ccccc5C4=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)NN1C(=O)c2ccccc2C1=O)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)Cc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)Cc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccn4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccn1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccn4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccn1)C(C)(C)C.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride?
The InChIKey is IWMIRGBDTBBHAP-JLNWCKRXSA-N. The full InChI is InChI=1S/C54H66N12O12.C53H78N12O8.2C52H74N12O8.4CH4.8ClH/c1-27(55-9)41(67)59-39(53(3,4)5)51(77)63-25-31(23-37(63)45(71)61-65-47(73)33-18-11-12-19-34(33)48(65)74)57-43(69)29-16-15-17-30(22-29)44(70)58-32-24-38(46(72)62-66-49(75)35-20-13-14-21-36(35)50(66)76)64(26-32)52(78)40(54(6,7)8)60-42(68)28(2)56-10;1-30(23-34-19-15-13-16-20-34)56-48(70)40-25-36(28-64(40)50(72)42(52(5,6)7)60-44(66)32(3)54-11)58-46(68)38-27-39(63-62-38)47(69)59-37-26-41(49(71)57-31(2)24-35-21-17-14-18-22-35)65(29-37)51(73)43(53(8,9)10)61-45(67)33(4)55-12;2*1-29(37-20-13-15-22-55-37)57-47(69)39-25-35(27-63(39)49(71)41(51(5,6)7)61-43(65)31(3)53-11)59-45(67)33-18-17-19-34(24-33)46(68)60-36-26-40(48(70)58-30(2)38-21-14-16-23-56-38)64(28-36)50(72)42(52(8,9)10)62-44(66)32(4)54-12;;;;;;;;;;;;/h11-22,27-28,31-32,37-40,55-56H,23-26H2,1-10H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,71)(H,62,72);13-22,27,30-33,36-37,40-43,54-55H,23-26,28-29H2,1-12H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,66)(H,61,67)(H,62,63);2*13-24,29-32,35-36,39-42,53-54H,25-28H2,1-12H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,65)(H,62,66);4*1H4;8*1H/t27-,28-,31-,32-,37?,38?,39+,40?;30-,31-,32+,33+,36+,37+,40+,41+,42-,43-;2*29-,30-,31+,32+,35+,36+,39+,40+,41-,42-;;;;;;;;;;;;/m0111............/s1.
What are the key properties of 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride?
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride has a molecular weight of 4432.82 g/mol, XLogP of 11.33, 72 rotatable bonds, 33 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride is sourced from PubChem (CID 159558810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).