(4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid

C42H72N10O15 — CID 58537241

About (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid

(4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid (PubChem CID 58537241) has the molecular formula C42H72N10O15 and a molecular weight of 957.09 g/mol. Its IUPAC name is (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid.

Molecular Properties

• Compound Name: (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid
• PubChem CID: 58537241
• Molecular Formula: C42H72N10O15
• Molecular Weight: 957.09 g/mol
• Exact Mass: 956.52
• IUPAC Name: (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid
• SMILES: CC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)CC(=O)[C@@H](C)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C42H72N10O15/c1-21(7-5-13-48-41(44)45)30(58)16-27(9-11-34(43)62)39(66)51-37(24(4)57)33(61)17-26(8-6-14-49-42(46)47)38(65)50-29(20-54)31(59)18-28(19-53)40(67)52-36(23(3)56)32(60)15-25(22(2)55)10-12-35(63)64/h21,23-29,36-37,53-54,56-57H,5-20H2,1-4H3,(H2,43,62)(H,50,65)(H,51,66)(H,52,67)(H,63,64)(H4,44,45,48)(H4,46,47,49)/t21-,23+,24+,25+,26+,27+,28-,29-,36-,37-/m0/s1
• InChIKey: PVABBBKMCFILIK-PNQQOSNQSA-N
• XLogP: -4.05
• TPSA: 462.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.09
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid?

The IUPAC name of (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid (CID 58537241) is (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid.

What is the SMILES notation for (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid?

The canonical SMILES for (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid is CC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](NC(=O)[C@H](CO)CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)CC(=O)[C@@H](C)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid?

The InChIKey is PVABBBKMCFILIK-PNQQOSNQSA-N. The full InChI is InChI=1S/C42H72N10O15/c1-21(7-5-13-48-41(44)45)30(58)16-27(9-11-34(43)62)39(66)51-37(24(4)57)33(61)17-26(8-6-14-49-42(46)47)38(65)50-29(20-54)31(59)18-28(19-53)40(67)52-36(23(3)56)32(60)15-25(22(2)55)10-12-35(63)64/h21,23-29,36-37,53-54,56-57H,5-20H2,1-4H3,(H2,43,62)(H,50,65)(H,51,66)(H,52,67)(H,63,64)(H4,44,45,48)(H4,46,47,49)/t21-,23+,24+,25+,26+,27+,28-,29-,36-,37-/m0/s1.

What are the key properties of (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid?

(4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid has a molecular weight of 957.09 g/mol, XLogP of -4.05, 37 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid is sourced from PubChem (CID 58537241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).