(2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid

C57H90N6O14S — CID 157380394

About (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid

(2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 157380394) has the molecular formula C57H90N6O14S and a molecular weight of 1115.44 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
• PubChem CID: 157380394
• Molecular Formula: C57H90N6O14S
• Molecular Weight: 1115.44 g/mol
• Exact Mass: 1114.62
• IUPAC Name: (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SCC(CC(=O)CON)C(N)=O)C1=O)C(C)C
• InChI: InChI=1S/C57H90N6O14S/c1-12-36(6)52(46(75-10)30-49(68)62-25-19-22-43(62)53(76-11)37(7)44(65)28-39(57(73)74)26-38-20-15-13-16-21-38)61(9)55(71)42(34(2)3)29-45(66)51(35(4)5)60(8)48(67)23-17-14-18-24-63-50(69)31-47(56(63)72)78-33-40(54(58)70)27-41(64)32-77-59/h13,15-16,20-21,34-37,39-40,42-43,46-47,51-53H,12,14,17-19,22-33,59H2,1-11H3,(H2,58,70)(H,73,74)/t36-,37-,39-,40?,42-,43-,46+,47?,51-,52?,53+/m0/s1
• InChIKey: TXQNKUBEHIUFHT-JMFSJPNPSA-N
• XLogP: 4.90
• TPSA: 283.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.44
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid (CID 157380394) is (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SCC(CC(=O)CON)C(N)=O)C1=O)C(C)C.

What is the InChIKey of (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

The InChIKey is TXQNKUBEHIUFHT-JMFSJPNPSA-N. The full InChI is InChI=1S/C57H90N6O14S/c1-12-36(6)52(46(75-10)30-49(68)62-25-19-22-43(62)53(76-11)37(7)44(65)28-39(57(73)74)26-38-20-15-13-16-21-38)61(9)55(71)42(34(2)3)29-45(66)51(35(4)5)60(8)48(67)23-17-14-18-24-63-50(69)31-47(56(63)72)78-33-40(54(58)70)27-41(64)32-77-59/h13,15-16,20-21,34-37,39-40,42-43,46-47,51-53H,12,14,17-19,22-33,59H2,1-11H3,(H2,58,70)(H,73,74)/t36-,37-,39-,40?,42-,43-,46+,47?,51-,52?,53+/m0/s1.

What are the key properties of (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

(2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 1115.44 g/mol, XLogP of 4.90, 37 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 157380394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).