(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

C59H95N5O14S — CID 167636960

About (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 167636960) has the molecular formula C59H95N5O14S and a molecular weight of 1130.50 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• PubChem CID: 167636960
• Molecular Formula: C59H95N5O14S
• Molecular Weight: 1130.50 g/mol
• Exact Mass: 1129.66
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• SMILES: CCC(=O)CNC(CSC(CC(=O)O)C(=O)NCCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C)C(C)=O
• InChI: InChI=1S/C59H95N5O14S/c1-14-38(7)55(49(77-12)32-52(70)64-28-22-25-46(64)56(78-13)39(8)47(67)30-42(59(75)76)29-41-23-18-16-19-24-41)63(11)58(74)44(36(3)4)31-48(68)54(37(5)6)62(10)51(69)26-20-17-21-27-60-57(73)50(33-53(71)72)79-35-45(40(9)65)61-34-43(66)15-2/h16,18-19,23-24,36-39,42,44-46,49-50,54-56,61H,14-15,17,20-22,25-35H2,1-13H3,(H,60,73)(H,71,72)(H,75,76)/t38-,39-,42+,44-,45?,46-,49+,50?,54-,55-,56+/m0/s1
• InChIKey: NHGRVVHPOCTMCG-UOBCEURISA-N
• XLogP: 6.30
• TPSA: 263.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.50
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (CID 167636960) is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is CCC(=O)CNC(CSC(CC(=O)O)C(=O)NCCCCCC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)C(C)C)C(C)C)C(C)=O.

What is the InChIKey of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The InChIKey is NHGRVVHPOCTMCG-UOBCEURISA-N. The full InChI is InChI=1S/C59H95N5O14S/c1-14-38(7)55(49(77-12)32-52(70)64-28-22-25-46(64)56(78-13)39(8)47(67)30-42(59(75)76)29-41-23-18-16-19-24-41)63(11)58(74)44(36(3)4)31-48(68)54(37(5)6)62(10)51(69)26-20-17-21-27-60-57(73)50(33-53(71)72)79-35-45(40(9)65)61-34-43(66)15-2/h16,18-19,23-24,36-39,42,44-46,49-50,54-56,61H,14-15,17,20-22,25-35H2,1-13H3,(H,60,73)(H,71,72)(H,75,76)/t38-,39-,42+,44-,45?,46-,49+,50?,54-,55-,56+/m0/s1.

What are the key properties of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 1130.50 g/mol, XLogP of 6.30, 40 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-[[3-carboxy-2-[3-oxo-2-(2-oxobutylamino)butyl]sulfanylpropanoyl]amino]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 167636960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).