(4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid

C40H58N8O13 — CID 159910128

About (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid

(4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid (PubChem CID 159910128) has the molecular formula C40H58N8O13 and a molecular weight of 858.95 g/mol. Its IUPAC name is (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid.

Molecular Properties

• Compound Name: (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid
• PubChem CID: 159910128
• Molecular Formula: C40H58N8O13
• Molecular Weight: 858.95 g/mol
• Exact Mass: 858.41
• IUPAC Name: (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid
• SMILES: C[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)C[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CCC(=O)O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C40H58N8O13/c1-20(10-27-16-42-18-44-27)31(50)13-26(7-9-36(56)57)39(60)47-22(3)32(51)11-21(2)38(59)46-23(4)33(52)15-29(24(5)49)40(61)48-30(14-28-17-43-19-45-28)34(53)12-25(37(41)58)6-8-35(54)55/h16-26,29-30,49H,6-15H2,1-5H3,(H2,41,58)(H,42,44)(H,43,45)(H,46,59)(H,47,60)(H,48,61)(H,54,55)(H,56,57)/t20-,21+,22-,23-,24+,25+,26+,29-,30-/m1/s1
• InChIKey: XNEMFIFIWGJSDL-XWJRFZGLSA-N
• XLogP: -0.03
• TPSA: 350.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.95
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid?

The IUPAC name of (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid (CID 159910128) is (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid.

What is the SMILES notation for (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid?

The canonical SMILES for (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid is C[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)C[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CCC(=O)O)C(N)=O)[C@H](C)O.

What is the InChIKey of (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid?

The InChIKey is XNEMFIFIWGJSDL-XWJRFZGLSA-N. The full InChI is InChI=1S/C40H58N8O13/c1-20(10-27-16-42-18-44-27)31(50)13-26(7-9-36(56)57)39(60)47-22(3)32(51)11-21(2)38(59)46-23(4)33(52)15-29(24(5)49)40(61)48-30(14-28-17-43-19-45-28)34(53)12-25(37(41)58)6-8-35(54)55/h16-26,29-30,49H,6-15H2,1-5H3,(H2,41,58)(H,42,44)(H,43,45)(H,46,59)(H,47,60)(H,48,61)(H,54,55)(H,56,57)/t20-,21+,22-,23-,24+,25+,26+,29-,30-/m1/s1.

What are the key properties of (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid?

(4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid has a molecular weight of 858.95 g/mol, XLogP of -0.03, 30 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-4-[[(2R,5S)-6-[[(2R,5R,6S)-5-[[(2R,5S)-5-carbamoyl-7-carboxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]carbamoyl]-6-hydroxy-3-oxoheptan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-8-(1H-imidazol-5-yl)-7-methyl-6-oxooctanoic acid is sourced from PubChem (CID 159910128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).