1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C60H76N10O6S2 — CID 44632926

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccccc5)c(C)s4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(-c2ccccc2)c(C)s1)C1CCCCC1
InChIInChI=1S/C60H76N10O6S2/c1-35(61-5)53(71)65-51(41-23-15-9-16-24-41)59(75)69-33-45(31-47(69)57-67-49(37(3)77-57)39-19-11-7-12-20-39)63-55(73)43-27-29-44(30-28-43)56(74)64-46-32-48(58-68-50(38(4)78-58)40-21-13-8-14-22-40)70(34-46)60(76)52(42-25-17-10-18-26-42)66-54(72)36(2)62-6/h7-8,11-14,19-22,27-30,35-36,41-42,45-48,51-52,61-62H,9-10,15-18,23-26,31-34H2,1-6H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t35-,36-,45-,46-,47-,48-,51-,52-/m0/s1
InChIKeyYYMVLFJVOPOMTN-ZORSJUIBSA-N
MW1097.47 g/mol
LogP8.04
Rot. Bonds18

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44632926) has the molecular formula C60H76N10O6S2 and a molecular weight of 1097.47 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44632926
Molecular FormulaC60H76N10O6S2
Molecular Weight1097.47 g/mol
Exact Mass1096.54
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccccc5)c(C)s4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(-c2ccccc2)c(C)s1)C1CCCCC1
InChIInChI=1S/C60H76N10O6S2/c1-35(61-5)53(71)65-51(41-23-15-9-16-24-41)59(75)69-33-45(31-47(69)57-67-49(37(3)77-57)39-19-11-7-12-20-39)63-55(73)43-27-29-44(30-28-43)56(74)64-46-32-48(58-68-50(38(4)78-58)40-21-13-8-14-22-40)70(34-46)60(76)52(42-25-17-10-18-26-42)66-54(72)36(2)62-6/h7-8,11-14,19-22,27-30,35-36,41-42,45-48,51-52,61-62H,9-10,15-18,23-26,31-34H2,1-6H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t35-,36-,45-,46-,47-,48-,51-,52-/m0/s1
InChIKeyYYMVLFJVOPOMTN-ZORSJUIBSA-N
XLogP8.04
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001097.47
LogP ≤ 58.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44632926) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccccc5)c(C)s4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(-c2ccccc2)c(C)s1)C1CCCCC1.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is YYMVLFJVOPOMTN-ZORSJUIBSA-N. The full InChI is InChI=1S/C60H76N10O6S2/c1-35(61-5)53(71)65-51(41-23-15-9-16-24-41)59(75)69-33-45(31-47(69)57-67-49(37(3)77-57)39-19-11-7-12-20-39)63-55(73)43-27-29-44(30-28-43)56(74)64-46-32-48(58-68-50(38(4)78-58)40-21-13-8-14-22-40)70(34-46)60(76)52(42-25-17-10-18-26-42)66-54(72)36(2)62-6/h7-8,11-14,19-22,27-30,35-36,41-42,45-48,51-52,61-62H,9-10,15-18,23-26,31-34H2,1-6H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t35-,36-,45-,46-,47-,48-,51-,52-/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1097.47 g/mol, XLogP of 8.04, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44632926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).