(2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride

C53H69ClN8O8S — CID 167616767

About (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride

(2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride (PubChem CID 167616767) has the molecular formula C53H69ClN8O8S and a molecular weight of 1013.70 g/mol. Its IUPAC name is (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride
• PubChem CID: 167616767
• Molecular Formula: C53H69ClN8O8S
• Molecular Weight: 1013.70 g/mol
• Exact Mass: 1012.46
• IUPAC Name: (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](N)CC5)c2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C53H68N8O8S.ClH/c1-31(34-17-19-36(20-18-34)47-32(2)56-30-70-47)57-49(65)42-27-39(62)28-60(42)52(68)48(53(3,4)5)59-45(64)16-8-6-7-11-33-12-9-15-40(25-33)69-29-38(22-24-44(55)63)58-50(66)43-26-37-14-10-13-35-21-23-41(54)51(67)61(43)46(35)37;/h9-10,12-15,17-20,25,30-31,38-39,41-43,48,62H,6-8,11,16,21-24,26-29,54H2,1-5H3,(H2,55,63)(H,57,65)(H,58,66)(H,59,64);1H/t31-,38-,39+,41-,42-,43-,48+;/m0./s1
• InChIKey: FVWUFBKOAVNBRN-WSPOJKPVSA-N
• XLogP: 5.37
• TPSA: 239.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1013.70
LogP ≤ 5	5.37
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,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride?

The IUPAC name of (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride (CID 167616767) is (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](N)CC5)c2)C(C)(C)C)cc1.Cl.

What is the InChIKey of (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride?

The InChIKey is FVWUFBKOAVNBRN-WSPOJKPVSA-N. The full InChI is InChI=1S/C53H68N8O8S.ClH/c1-31(34-17-19-36(20-18-34)47-32(2)56-30-70-47)57-49(65)42-27-39(62)28-60(42)52(68)48(53(3,4)5)59-45(64)16-8-6-7-11-33-12-9-15-40(25-33)69-29-38(22-24-44(55)63)58-50(66)43-26-37-14-10-13-35-21-23-41(54)51(67)61(43)46(35)37;/h9-10,12-15,17-20,25,30-31,38-39,41-43,48,62H,6-8,11,16,21-24,26-29,54H2,1-5H3,(H2,55,63)(H,57,65)(H,58,66)(H,59,64);1H/t31-,38-,39+,41-,42-,43-,48+;/m0./s1.

What are the key properties of (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride?

(2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride has a molecular weight of 1013.70 g/mol, XLogP of 5.37, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-amino-N-[(2S)-5-amino-1-[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]phenoxy]-5-oxopentan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride is sourced from PubChem (CID 167616767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).