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

C51H66ClN9O7S — CID 167578399

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

(2S,11S)-11-amino-N-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride (PubChem CID 167578399) has the molecular formula C51H66ClN9O7S and a molecular weight of 984.66 g/mol. Its IUPAC name is (2S,11S)-11-amino-N-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-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-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride
• PubChem CID: 167578399
• Molecular Formula: C51H66ClN9O7S
• Molecular Weight: 984.66 g/mol
• Exact Mass: 983.45
• IUPAC Name: (2S,11S)-11-amino-N-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-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)CCCCCc2ccnc([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/C51H65N9O7S.ClH/c1-29(32-14-16-34(17-15-32)45-30(2)55-28-68-45)56-47(64)40-26-36(61)27-59(40)50(67)46(51(3,4)5)58-43(63)13-8-6-7-10-31-22-23-54-39(24-31)38(20-21-42(53)62)57-48(65)41-25-35-12-9-11-33-18-19-37(52)49(66)60(41)44(33)35;/h9,11-12,14-17,22-24,28-29,36-38,40-41,46,61H,6-8,10,13,18-21,25-27,52H2,1-5H3,(H2,53,62)(H,56,64)(H,57,65)(H,58,63);1H/t29-,36+,37-,38-,40-,41-,46+;/m0./s1
• InChIKey: DNVASSALNISVIN-VKVLQOAUSA-N
• XLogP: 5.06
• TPSA: 243.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	984.66
LogP ≤ 5	5.06
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-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-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-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride (CID 167578399) is (2S,11S)-11-amino-N-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-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-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-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-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-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)CCCCCc2ccnc([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-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride?

The InChIKey is DNVASSALNISVIN-VKVLQOAUSA-N. The full InChI is InChI=1S/C51H65N9O7S.ClH/c1-29(32-14-16-34(17-15-32)45-30(2)55-28-68-45)56-47(64)40-26-36(61)27-59(40)50(67)46(51(3,4)5)58-43(63)13-8-6-7-10-31-22-23-54-39(24-31)38(20-21-42(53)62)57-48(65)41-25-35-12-9-11-33-18-19-37(52)49(66)60(41)44(33)35;/h9,11-12,14-17,22-24,28-29,36-38,40-41,46,61H,6-8,10,13,18-21,25-27,52H2,1-5H3,(H2,53,62)(H,56,64)(H,57,65)(H,58,63);1H/t29-,36+,37-,38-,40-,41-,46+;/m0./s1.

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

(2S,11S)-11-amino-N-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride has a molecular weight of 984.66 g/mol, XLogP of 5.06, 18 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-[(1S)-4-amino-1-[4-[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]-2-pyridinyl]-4-oxobutyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;hydrochloride is sourced from PubChem (CID 167578399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).