(2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C53H68ClN7O8S — CID 155707570

About (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 155707570) has the molecular formula C53H68ClN7O8S and a molecular weight of 998.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• PubChem CID: 155707570
• Molecular Formula: C53H68ClN7O8S
• Molecular Weight: 998.69 g/mol
• Exact Mass: 997.45
• IUPAC Name: (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(O)[C@@H](NC(=O)CCCCCc2cc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)CCC5)ccc2Cl)C(C)(C)C)cc1
• InChI: InChI=1S/C53H68ClN7O8S/c1-31(33-17-19-35(20-18-33)48-32(2)56-30-70-48)57-50(66)42-27-39(62)28-60(42)52(68)49(53(3,4)5)59-45(64)15-8-6-7-11-36-25-40(22-23-41(36)54)69-29-38(21-24-44(55)63)58-51(67)43-26-37-14-9-12-34-13-10-16-46(65)61(43)47(34)37/h9,12,14,17-20,22-23,25,30-31,38-39,42-43,49,52,62,68H,6-8,10-11,13,15-16,21,24,26-29H2,1-5H3,(H2,55,63)(H,57,66)(H,58,67)(H,59,64)/t31-,38-,39+,42-,43-,49+,52?/m0/s1
• InChIKey: VAQTZZJZZTYJHF-ZPYOBQHOSA-N
• XLogP: 6.46
• TPSA: 216.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	998.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155707570) is (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(O)[C@@H](NC(=O)CCCCCc2cc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)CCC5)ccc2Cl)C(C)(C)C)cc1.

What is the InChIKey of (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The InChIKey is VAQTZZJZZTYJHF-ZPYOBQHOSA-N. The full InChI is InChI=1S/C53H68ClN7O8S/c1-31(33-17-19-35(20-18-33)48-32(2)56-30-70-48)57-50(66)42-27-39(62)28-60(42)52(68)49(53(3,4)5)59-45(64)15-8-6-7-11-36-25-40(22-23-41(36)54)69-29-38(21-24-44(55)63)58-51(67)43-26-37-14-9-12-34-13-10-16-46(65)61(43)47(34)37/h9,12,14,17-20,22-23,25,30-31,38-39,42-43,49,52,62,68H,6-8,10-11,13,15-16,21,24,26-29H2,1-5H3,(H2,55,63)(H,57,66)(H,58,67)(H,59,64)/t31-,38-,39+,42-,43-,49+,52?/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

(2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 998.69 g/mol, XLogP of 6.46, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-amino-1-[4-chloro-3-[6-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 155707570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).