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

C58H78N10O6S2 — CID 44633048

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-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)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C58H78N10O6S2/c1-35(59-3)51(69)65-49(39-21-13-7-14-22-39)57(73)67-31-43(29-47(67)55-63-45(33-75-55)37-17-9-5-10-18-37)61-53(71)41-25-27-42(28-26-41)54(72)62-44-30-48(56-64-46(34-76-56)38-19-11-6-12-20-38)68(32-44)58(74)50(40-23-15-8-16-24-40)66-52(70)36(2)60-4/h5-6,9-12,17-20,33-36,39-44,47-50,59-60H,7-8,13-16,21-32H2,1-4H3,(H,61,71)(H,62,72)(H,65,69)(H,66,70)/t35-,36-,41?,42?,43-,44-,47-,48-,49-,50-/m0/s1
InChIKeyFOVAQJNNPQGBMP-ZJGGAHGXSA-N
MW1075.46 g/mol
LogP7.30
Rot. Bonds18

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

1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide (PubChem CID 44633048) has the molecular formula C58H78N10O6S2 and a molecular weight of 1075.46 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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
PubChem CID44633048
Molecular FormulaC58H78N10O6S2
Molecular Weight1075.46 g/mol
Exact Mass1074.55
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-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)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C58H78N10O6S2/c1-35(59-3)51(69)65-49(39-21-13-7-14-22-39)57(73)67-31-43(29-47(67)55-63-45(33-75-55)37-17-9-5-10-18-37)61-53(71)41-25-27-42(28-26-41)54(72)62-44-30-48(56-64-46(34-76-56)38-19-11-6-12-20-38)68(32-44)58(74)50(40-23-15-8-16-24-40)66-52(70)36(2)60-4/h5-6,9-12,17-20,33-36,39-44,47-50,59-60H,7-8,13-16,21-32H2,1-4H3,(H,61,71)(H,62,72)(H,65,69)(H,66,70)/t35-,36-,41?,42?,43-,44-,47-,48-,49-,50-/m0/s1
InChIKeyFOVAQJNNPQGBMP-ZJGGAHGXSA-N
XLogP7.30
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.46
LogP ≤ 57.30
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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide (CID 44633048) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-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)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)C[C@H]1c1nc(-c2ccccc2)cs1)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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?
The InChIKey is FOVAQJNNPQGBMP-ZJGGAHGXSA-N. The full InChI is InChI=1S/C58H78N10O6S2/c1-35(59-3)51(69)65-49(39-21-13-7-14-22-39)57(73)67-31-43(29-47(67)55-63-45(33-75-55)37-17-9-5-10-18-37)61-53(71)41-25-27-42(28-26-41)54(72)62-44-30-48(56-64-46(34-76-56)38-19-11-6-12-20-38)68(32-44)58(74)50(40-23-15-8-16-24-40)66-52(70)36(2)60-4/h5-6,9-12,17-20,33-36,39-44,47-50,59-60H,7-8,13-16,21-32H2,1-4H3,(H,61,71)(H,62,72)(H,65,69)(H,66,70)/t35-,36-,41?,42?,43-,44-,47-,48-,49-,50-/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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide has a molecular weight of 1075.46 g/mol, XLogP of 7.30, 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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 44633048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).