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

C60H72N10O8S2 — CID 44632802

IUPAC1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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(C(=O)c5ccccc5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C60H72N10O8S2/c1-35(61-3)53(73)67-49(37-17-9-5-10-18-37)59(77)69-31-43(29-47(69)57-65-45(33-79-57)51(71)39-21-13-7-14-22-39)63-55(75)41-25-27-42(28-26-41)56(76)64-44-30-48(58-66-46(34-80-58)52(72)40-23-15-8-16-24-40)70(32-44)60(78)50(38-19-11-6-12-20-38)68-54(74)36(2)62-4/h7-8,13-16,21-28,33-38,43-44,47-50,61-62H,5-6,9-12,17-20,29-32H2,1-4H3,(H,63,75)(H,64,76)(H,67,73)(H,68,74)/t35-,36-,43-,44-,47-,48-,49-,50-/m0/s1
InChIKeyDIGPPKNZGVOOIX-PHRFMRJRSA-N
MW1125.43 g/mol
LogP6.55
Rot. Bonds20

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

1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44632802) has the molecular formula C60H72N10O8S2 and a molecular weight of 1125.43 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44632802
Molecular FormulaC60H72N10O8S2
Molecular Weight1125.43 g/mol
Exact Mass1124.50
IUPAC Name1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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(C(=O)c5ccccc5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C60H72N10O8S2/c1-35(61-3)53(73)67-49(37-17-9-5-10-18-37)59(77)69-31-43(29-47(69)57-65-45(33-79-57)51(71)39-21-13-7-14-22-39)63-55(75)41-25-27-42(28-26-41)56(76)64-44-30-48(58-66-46(34-80-58)52(72)40-23-15-8-16-24-40)70(32-44)60(78)50(38-19-11-6-12-20-38)68-54(74)36(2)62-4/h7-8,13-16,21-28,33-38,43-44,47-50,61-62H,5-6,9-12,17-20,29-32H2,1-4H3,(H,63,75)(H,64,76)(H,67,73)(H,68,74)/t35-,36-,43-,44-,47-,48-,49-,50-/m0/s1
InChIKeyDIGPPKNZGVOOIX-PHRFMRJRSA-N
XLogP6.55
TPSA241.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001125.43
LogP ≤ 56.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44632802) is 1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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(C(=O)c5ccccc5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is DIGPPKNZGVOOIX-PHRFMRJRSA-N. The full InChI is InChI=1S/C60H72N10O8S2/c1-35(61-3)53(73)67-49(37-17-9-5-10-18-37)59(77)69-31-43(29-47(69)57-65-45(33-79-57)51(71)39-21-13-7-14-22-39)63-55(75)41-25-27-42(28-26-41)56(76)64-44-30-48(58-66-46(34-80-58)52(72)40-23-15-8-16-24-40)70(32-44)60(78)50(38-19-11-6-12-20-38)68-54(74)36(2)62-4/h7-8,13-16,21-28,33-38,43-44,47-50,61-62H,5-6,9-12,17-20,29-32H2,1-4H3,(H,63,75)(H,64,76)(H,67,73)(H,68,74)/t35-,36-,43-,44-,47-,48-,49-,50-/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1125.43 g/mol, XLogP of 6.55, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-5-(4-benzoyl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44632802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).