(2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride

C54H70ClN9O8S — CID 167607665

About (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride

(2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride (PubChem CID 167607665) has the molecular formula C54H70ClN9O8S and a molecular weight of 1040.73 g/mol. Its IUPAC name is (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride
• PubChem CID: 167607665
• Molecular Formula: C54H70ClN9O8S
• Molecular Weight: 1040.73 g/mol
• Exact Mass: 1039.48
• IUPAC Name: (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride
• SMILES: Cc1cc(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](N)CC4)c1.Cl
• InChI: InChI=1S/C54H69N9O8S.ClH/c1-30-23-33(25-38(24-30)59-49(67)41(21-22-44(56)65)60-51(69)43-26-37-13-10-12-35-19-20-40(55)52(70)63(43)46(35)37)11-8-7-9-14-45(66)61-48(54(4,5)6)53(71)62-28-39(64)27-42(62)50(68)58-31(2)34-15-17-36(18-16-34)47-32(3)57-29-72-47;/h10,12-13,15-18,23-25,29,31,39-43,48,64H,7-9,11,14,19-22,26-28,55H2,1-6H3,(H2,56,65)(H,58,68)(H,59,67)(H,60,69)(H,61,66);1H/t31-,39+,40-,41-,42-,43-,48+;/m0./s1
• InChIKey: CNORLYNFKHBTBN-HMVHXIRDSA-N
• XLogP: 5.24
• TPSA: 259.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1040.73
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	7
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)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride?

The IUPAC name of (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride (CID 167607665) is (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride?

The canonical SMILES for (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride is Cc1cc(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](N)CC4)c1.Cl.

What is the InChIKey of (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride?

The InChIKey is CNORLYNFKHBTBN-HMVHXIRDSA-N. The full InChI is InChI=1S/C54H69N9O8S.ClH/c1-30-23-33(25-38(24-30)59-49(67)41(21-22-44(56)65)60-51(69)43-26-37-13-10-12-35-19-20-40(55)52(70)63(43)46(35)37)11-8-7-9-14-45(66)61-48(54(4,5)6)53(71)62-28-39(64)27-42(62)50(68)58-31(2)34-15-17-36(18-16-34)47-32(3)57-29-72-47;/h10,12-13,15-18,23-25,29,31,39-43,48,64H,7-9,11,14,19-22,26-28,55H2,1-6H3,(H2,56,65)(H,58,68)(H,59,67)(H,60,69)(H,61,66);1H/t31-,39+,40-,41-,42-,43-,48+;/m0./s1.

What are the key properties of (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride?

(2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride has a molecular weight of 1040.73 g/mol, XLogP of 5.24, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenyl]pentanediamide;hydrochloride is sourced from PubChem (CID 167607665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).