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

C121H180Cl4N20O16 — CID 159461253

IUPAC3-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
SMILESC.CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CC5CCC4(C)C5(C)C)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)N[C@@H]1CC2CCC1(C)C2(C)C)C(C)(C)C.CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4cccc5ccccc45)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)NC(C)c1cccc2ccccc12)C(C)(C)C.Cl.Cl.Cl.Cl
InChIInChI=1S/C62H80N10O8.C58H92N10O8.CH4.4ClH/c1-35(45-28-18-22-39-20-13-15-26-47(39)45)65-57(77)49-31-43(33-71(49)59(79)51(61(5,6)7)69-53(73)37(3)63-11)67-55(75)41-24-17-25-42(30-41)56(76)68-44-32-50(58(78)66-36(2)46-29-19-23-40-21-14-16-27-48(40)46)72(34-44)60(80)52(62(8,9)10)70-54(74)38(4)64-12;1-31(59-15)45(69)65-43(53(3,4)5)51(75)67-29-37(27-39(67)49(73)63-41-25-35-20-22-57(41,13)55(35,9)10)61-47(71)33-18-17-19-34(24-33)48(72)62-38-28-40(50(74)64-42-26-36-21-23-58(42,14)56(36,11)12)68(30-38)52(76)44(54(6,7)8)66-46(70)32(2)60-16;;;;;/h13-30,35-38,43-44,49-52,63-64H,31-34H2,1-12H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)(H,69,73)(H,70,74);17-19,24,31-32,35-44,59-60H,20-23,25-30H2,1-16H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,69)(H,66,70);1H4;4*1H/t35-,36?,37+,38+,43+,44+,49+,50?,51-,52?;31-,32-,35?,36?,37-,38-,39?,40?,41+,42+,43+,44?,57?,58?;;;;;/m10...../s1
InChIKeyROIAVTPTIBULHU-UYCSKLEOSA-N
MW2312.71 g/mol
LogP11.77
Rot. Bonds34

About 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

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 (PubChem CID 159461253) has the molecular formula C121H180Cl4N20O16 and a molecular weight of 2312.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159461253
Molecular FormulaC121H180Cl4N20O16
Molecular Weight2312.71 g/mol
Exact Mass2309.26
IUPAC Name3-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
SMILESC.CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CC5CCC4(C)C5(C)C)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)N[C@@H]1CC2CCC1(C)C2(C)C)C(C)(C)C.CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4cccc5ccccc45)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)NC(C)c1cccc2ccccc12)C(C)(C)C.Cl.Cl.Cl.Cl
InChIInChI=1S/C62H80N10O8.C58H92N10O8.CH4.4ClH/c1-35(45-28-18-22-39-20-13-15-26-47(39)45)65-57(77)49-31-43(33-71(49)59(79)51(61(5,6)7)69-53(73)37(3)63-11)67-55(75)41-24-17-25-42(30-41)56(76)68-44-32-50(58(78)66-36(2)46-29-19-23-40-21-14-16-27-48(40)46)72(34-44)60(80)52(62(8,9)10)70-54(74)38(4)64-12;1-31(59-15)45(69)65-43(53(3,4)5)51(75)67-29-37(27-39(67)49(73)63-41-25-35-20-22-57(41,13)55(35,9)10)61-47(71)33-18-17-19-34(24-33)48(72)62-38-28-40(50(74)64-42-26-36-21-23-58(42,14)56(36,11)12)68(30-38)52(76)44(54(6,7)8)66-46(70)32(2)60-16;;;;;/h13-30,35-38,43-44,49-52,63-64H,31-34H2,1-12H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)(H,69,73)(H,70,74);17-19,24,31-32,35-44,59-60H,20-23,25-30H2,1-16H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,69)(H,66,70);1H4;4*1H/t35-,36?,37+,38+,43+,44+,49+,50?,51-,52?;31-,32-,35?,36?,37-,38-,39?,40?,41+,42+,43+,44?,57?,58?;;;;;/m10...../s1
InChIKeyROIAVTPTIBULHU-UYCSKLEOSA-N
XLogP11.77
TPSA478.56 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002312.71
LogP ≤ 511.77
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Related Compounds

1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride
CID 162333942
1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 58384293
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
7-N-[(3S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,7-dicarboxamide;dihydrochloride
CID 53233920
2-N-[(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]-6-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 143537771
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
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 53233458
1-N-[(1R)-3-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopentyl]-3-N-[(3S)-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]benzene-1,3-dicarboxamide;dihydrochloride
CID 161219997
1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]-3-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 76772716
N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
CID 123178992
5-N-[(3S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-3,5-dicarboxamide;dihydrochloride
CID 53233566
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CC5CCC4(C)C5(C)C)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)N[C@@H]1CC2CCC1(C)C2(C)C)C(C)(C)C.CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4cccc5ccccc45)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)CC1C(=O)NC(C)c1cccc2ccccc12)C(C)(C)C.Cl.Cl.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is ROIAVTPTIBULHU-UYCSKLEOSA-N. The full InChI is InChI=1S/C62H80N10O8.C58H92N10O8.CH4.4ClH/c1-35(45-28-18-22-39-20-13-15-26-47(39)45)65-57(77)49-31-43(33-71(49)59(79)51(61(5,6)7)69-53(73)37(3)63-11)67-55(75)41-24-17-25-42(30-41)56(76)68-44-32-50(58(78)66-36(2)46-29-19-23-40-21-14-16-27-48(40)46)72(34-44)60(80)52(62(8,9)10)70-54(74)38(4)64-12;1-31(59-15)45(69)65-43(53(3,4)5)51(75)67-29-37(27-39(67)49(73)63-41-25-35-20-22-57(41,13)55(35,9)10)61-47(71)33-18-17-19-34(24-33)48(72)62-38-28-40(50(74)64-42-26-36-21-23-58(42,14)56(36,11)12)68(30-38)52(76)44(54(6,7)8)66-46(70)32(2)60-16;;;;;/h13-30,35-38,43-44,49-52,63-64H,31-34H2,1-12H3,(H,65,77)(H,66,78)(H,67,75)(H,68,76)(H,69,73)(H,70,74);17-19,24,31-32,35-44,59-60H,20-23,25-30H2,1-16H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)(H,65,69)(H,66,70);1H4;4*1H/t35-,36?,37+,38+,43+,44+,49+,50?,51-,52?;31-,32-,35?,36?,37-,38-,39?,40?,41+,42+,43+,44?,57?,58?;;;;;/m10...../s1.
What are the key properties of 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?
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 has a molecular weight of 2312.71 g/mol, XLogP of 11.77, 34 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159461253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).