2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid

C56H86N10O12S — CID 70685708

About 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid

2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid (PubChem CID 70685708) has the molecular formula C56H86N10O12S and a molecular weight of 1123.43 g/mol. Its IUPAC name is 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
• PubChem CID: 70685708
• Molecular Formula: C56H86N10O12S
• Molecular Weight: 1123.43 g/mol
• Exact Mass: 1122.61
• IUPAC Name: 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
• InChI: InChI=1S/C56H86N10O12S/c1-9-39(6)51(55(73)58-35-42-22-17-18-27-66(42)75)62-52(70)43(38(4)5)33-48(67)44(30-37(2)3)60-54(72)47(32-41-34-57-36-59-41)64(8)56(74)45(31-40-20-13-12-14-21-40)61-53(71)46-23-19-26-65(46)50(69)25-16-11-10-15-24-49(68)63(7)28-29-79(76,77)78/h12-14,17-18,20-22,27,34,36-39,43-48,51,67H,9-11,15-16,19,23-26,28-33,35H2,1-8H3,(H,57,59)(H,58,73)(H,60,72)(H,61,71)(H,62,70)(H,76,77,78)/t39-,43-,44-,45-,46-,47-,48?,51-/m0/s1
• InChIKey: YAHBTIXSJMYHMF-MRQREOCBSA-N
• XLogP: 3.22
• TPSA: 307.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.43
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

The IUPAC name of 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid (CID 70685708) is 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

The canonical SMILES for 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-].

What is the InChIKey of 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

The InChIKey is YAHBTIXSJMYHMF-MRQREOCBSA-N. The full InChI is InChI=1S/C56H86N10O12S/c1-9-39(6)51(55(73)58-35-42-22-17-18-27-66(42)75)62-52(70)43(38(4)5)33-48(67)44(30-37(2)3)60-54(72)47(32-41-34-57-36-59-41)64(8)56(74)45(31-40-20-13-12-14-21-40)61-53(71)46-23-19-26-65(46)50(69)25-16-11-10-15-24-49(68)63(7)28-29-79(76,77)78/h12-14,17-18,20-22,27,34,36-39,43-48,51,67H,9-11,15-16,19,23-26,28-33,35H2,1-8H3,(H,57,59)(H,58,73)(H,60,72)(H,61,71)(H,62,70)(H,76,77,78)/t39-,43-,44-,45-,46-,47-,48?,51-/m0/s1.

What are the key properties of 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?

2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid has a molecular weight of 1123.43 g/mol, XLogP of 3.22, 33 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 70685708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).