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

C162H228N32O27 — CID 159382927

IUPAC1-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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(=O)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)o2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)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)c4ccccc4)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)c1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(O)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)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)c1ccccc1)C(C)(C)C
InChIInChI=1S/C57H78N10O10.C54H76N10O9.C51H74N12O8/c1-31(58-9)48(69)64-46(56(3,4)5)54(75)66-29-35(25-42(66)50(71)62-40-23-15-19-33-17-11-13-21-38(33)40)60-52(73)44-27-37(68)28-45(77-44)53(74)61-36-26-43(51(72)63-41-24-16-20-34-18-12-14-22-39(34)41)67(30-36)55(76)47(57(6,7)8)65-49(70)32(2)59-10;1-30(34-19-15-13-16-20-34)57-49(70)41-26-38(28-63(41)51(72)43(53(5,6)7)61-45(66)32(3)55-11)59-47(68)36-23-37(25-40(65)24-36)48(69)60-39-27-42(50(71)58-31(2)35-21-17-14-18-22-35)64(29-39)52(73)44(54(8,9)10)62-46(67)33(4)56-12;1-28(32-19-15-13-16-20-32)54-46(68)38-23-34(26-62(38)48(70)40(50(5,6)7)58-42(64)30(3)52-11)56-44(66)36-25-37(61-60-36)45(67)57-35-24-39(47(69)55-29(2)33-21-17-14-18-22-33)63(27-35)49(71)41(51(8,9)10)59-43(65)31(4)53-12/h11-14,17-18,21-22,27-28,31-32,35-36,40-43,46-47,58-59H,15-16,19-20,23-26,29-30H2,1-10H3,(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,64,69)(H,65,70);13-25,30-33,38-39,41-44,55-56,65H,26-29H2,1-12H3,(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)(H,62,67);13-22,25,28-31,34-35,38-41,52-53H,23-24,26-27H2,1-12H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,61)/t31-,32-,35-,36-,40+,41+,42-,43-,46+,47+;30-,31-,32+,33+,38+,39+,41+,42+,43-,44-;28-,29-,30+,31+,34+,35+,38+,39+,40-,41-/m011/s1
InChIKeyLLDHEWYXQKYCOG-ZZCLGJOJSA-N
MW3055.80 g/mol
LogP7.37
Rot. Bonds52

About 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

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 (PubChem CID 159382927) has the molecular formula C162H228N32O27 and a molecular weight of 3055.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159382927
Molecular FormulaC162H228N32O27
Molecular Weight3055.80 g/mol
Exact Mass3053.75
IUPAC Name1-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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(=O)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)o2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)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)c4ccccc4)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)c1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(O)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)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)c1ccccc1)C(C)(C)C
InChIInChI=1S/C57H78N10O10.C54H76N10O9.C51H74N12O8/c1-31(58-9)48(69)64-46(56(3,4)5)54(75)66-29-35(25-42(66)50(71)62-40-23-15-19-33-17-11-13-21-38(33)40)60-52(73)44-27-37(68)28-45(77-44)53(74)61-36-26-43(51(72)63-41-24-16-20-34-18-12-14-22-39(34)41)67(30-36)55(76)47(57(6,7)8)65-49(70)32(2)59-10;1-30(34-19-15-13-16-20-34)57-49(70)41-26-38(28-63(41)51(72)43(53(5,6)7)61-45(66)32(3)55-11)59-47(68)36-23-37(25-40(65)24-36)48(69)60-39-27-42(50(71)58-31(2)35-21-17-14-18-22-35)64(29-39)52(73)44(54(8,9)10)62-46(67)33(4)56-12;1-28(32-19-15-13-16-20-32)54-46(68)38-23-34(26-62(38)48(70)40(50(5,6)7)58-42(64)30(3)52-11)56-44(66)36-25-37(61-60-36)45(67)57-35-24-39(47(69)55-29(2)33-21-17-14-18-22-33)63(27-35)49(71)41(51(8,9)10)59-43(65)31(4)53-12/h11-14,17-18,21-22,27-28,31-32,35-36,40-43,46-47,58-59H,15-16,19-20,23-26,29-30H2,1-10H3,(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,64,69)(H,65,70);13-25,30-33,38-39,41-44,55-56,65H,26-29H2,1-12H3,(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)(H,62,67);13-22,25,28-31,34-35,38-41,52-53H,23-24,26-27H2,1-12H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,61)/t31-,32-,35-,36-,40+,41+,42-,43-,46+,47+;30-,31-,32+,33+,38+,39+,41+,42+,43-,44-;28-,29-,30+,31+,34+,35+,38+,39+,40-,41-/m011/s1
InChIKeyLLDHEWYXQKYCOG-ZZCLGJOJSA-N
XLogP7.37
TPSA796.96 Ų
H-Bond Donors26
H-Bond Acceptors34
Rotatable Bonds52
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003055.80
LogP ≤ 57.37
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1034

Analyze 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 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
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
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
4-[[(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]carbamoyl]benzoic acid
CID 90089687
2-N,5-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]pyrazine-2,5-dicarboxamide
CID 58384321
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
N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]-6-[5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-2-pyridinyl]pyridine-3-carboxamide
CID 75984517
6-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]pyridine-2,6-dicarboxamide;dihydrochloride
CID 53233564
4-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-5-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]-2H-triazole-4,5-dicarboxamide;dihydrochloride
CID 158502701
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
3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butanoyl]pyrrolidin-3-yl]carbamoyl]-5-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 123747603
4-[(4-aminobenzoyl)amino]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123588656

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(=O)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)o2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)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)c4ccccc4)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)c1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(O)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)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)c1ccccc1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LLDHEWYXQKYCOG-ZZCLGJOJSA-N. The full InChI is InChI=1S/C57H78N10O10.C54H76N10O9.C51H74N12O8/c1-31(58-9)48(69)64-46(56(3,4)5)54(75)66-29-35(25-42(66)50(71)62-40-23-15-19-33-17-11-13-21-38(33)40)60-52(73)44-27-37(68)28-45(77-44)53(74)61-36-26-43(51(72)63-41-24-16-20-34-18-12-14-22-39(34)41)67(30-36)55(76)47(57(6,7)8)65-49(70)32(2)59-10;1-30(34-19-15-13-16-20-34)57-49(70)41-26-38(28-63(41)51(72)43(53(5,6)7)61-45(66)32(3)55-11)59-47(68)36-23-37(25-40(65)24-36)48(69)60-39-27-42(50(71)58-31(2)35-21-17-14-18-22-35)64(29-39)52(73)44(54(8,9)10)62-46(67)33(4)56-12;1-28(32-19-15-13-16-20-32)54-46(68)38-23-34(26-62(38)48(70)40(50(5,6)7)58-42(64)30(3)52-11)56-44(66)36-25-37(61-60-36)45(67)57-35-24-39(47(69)55-29(2)33-21-17-14-18-22-33)63(27-35)49(71)41(51(8,9)10)59-43(65)31(4)53-12/h11-14,17-18,21-22,27-28,31-32,35-36,40-43,46-47,58-59H,15-16,19-20,23-26,29-30H2,1-10H3,(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,64,69)(H,65,70);13-25,30-33,38-39,41-44,55-56,65H,26-29H2,1-12H3,(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66)(H,62,67);13-22,25,28-31,34-35,38-41,52-53H,23-24,26-27H2,1-12H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,61)/t31-,32-,35-,36-,40+,41+,42-,43-,46+,47+;30-,31-,32+,33+,38+,39+,41+,42+,43-,44-;28-,29-,30+,31+,34+,35+,38+,39+,40-,41-/m011/s1.
What are the key properties of 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?
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 has a molecular weight of 3055.80 g/mol, XLogP of 7.37, 52 rotatable bonds, 26 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159382927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).