(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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride

C52H66ClN9O8S — CID 167624085

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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride (PubChem CID 167624085) has the molecular formula C52H66ClN9O8S and a molecular weight of 1012.67 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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride
• PubChem CID: 167624085
• Molecular Formula: C52H66ClN9O8S
• Molecular Weight: 1012.67 g/mol
• Exact Mass: 1011.44
• 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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](N)CC5)cc2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C52H65N9O8S.ClH/c1-30-45(70-29-57-30)35-18-16-33(17-19-35)27-56-48(66)40-25-37(62)28-60(40)51(69)46(52(2,3)4)59-43(64)11-6-5-8-31-12-14-32(15-13-31)26-55-47(65)39(22-23-42(54)63)58-49(67)41-24-36-10-7-9-34-20-21-38(53)50(68)61(41)44(34)36;/h7,9-10,12-19,29,37-41,46,62H,5-6,8,11,20-28,53H2,1-4H3,(H2,54,63)(H,55,65)(H,56,66)(H,58,67)(H,59,64);1H/t37-,38+,39+,40+,41+,46-;/m1./s1
• InChIKey: MQGJDCONTYWPTP-YEUVTRRISA-N
• XLogP: 3.66
• TPSA: 259.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.67
LogP ≤ 5	3.66
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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride (CID 167624085) 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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](N)CC5)cc2)C(C)(C)C)cc1.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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride?

The InChIKey is MQGJDCONTYWPTP-YEUVTRRISA-N. The full InChI is InChI=1S/C52H65N9O8S.ClH/c1-30-45(70-29-57-30)35-18-16-33(17-19-35)27-56-48(66)40-25-37(62)28-60(40)51(69)46(52(2,3)4)59-43(64)11-6-5-8-31-12-14-32(15-13-31)26-55-47(65)39(22-23-42(54)63)58-49(67)41-24-36-10-7-9-34-20-21-38(53)50(68)61(41)44(34)36;/h7,9-10,12-19,29,37-41,46,62H,5-6,8,11,20-28,53H2,1-4H3,(H2,54,63)(H,55,65)(H,56,66)(H,58,67)(H,59,64);1H/t37-,38+,39+,40+,41+,46-;/m1./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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride has a molecular weight of 1012.67 g/mol, XLogP of 3.66, 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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride is sourced from PubChem (CID 167624085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).