(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

C60H95N7O31 — CID 162091892

About (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (PubChem CID 162091892) has the molecular formula C60H95N7O31 and a molecular weight of 1410.44 g/mol. Its IUPAC name is (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

Molecular Properties

• Compound Name: (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• PubChem CID: 162091892
• Molecular Formula: C60H95N7O31
• Molecular Weight: 1410.44 g/mol
• Exact Mass: 1409.61
• IUPAC Name: (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• SMILES: CCC(CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)Cc1ccc(CNC=O)cc1)C(=O)O
• InChI: InChI=1S/C60H95N7O31/c1-2-31(60(97)98)18-37(72)35(10-13-47(82)63-23-41(76)53(90)56(93)44(79)26-69)66-59(96)33(8-16-51(87)88)20-39(74)36(11-14-48(83)64-24-42(77)54(91)57(94)45(80)27-70)67-58(95)32(7-15-50(85)86)19-38(73)34(65-49(84)17-29-3-5-30(6-4-29)21-61-28-71)9-12-46(81)62-22-40(75)52(89)55(92)43(78)25-68/h3-6,28,31-36,40-45,52-57,68-70,75-80,89-94H,2,7-27H2,1H3,(H,61,71)(H,62,81)(H,63,82)(H,64,83)(H,65,84)(H,66,96)(H,67,95)(H,85,86)(H,87,88)(H,97,98)/t31?,32?,33-,34-,35-,36-,40-,41-,42-,43+,44+,45+,52+,53+,54+,55+,56+,57+/m0/s1
• InChIKey: WETFCICVIOZGTA-OCVJZKOYSA-N
• XLogP: -10.12
• TPSA: 670.26 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 28
• Rotatable Bonds: 54
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.44
LogP ≤ 5	-10.12
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The IUPAC name of (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (CID 162091892) is (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

What is the SMILES notation for (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The canonical SMILES for (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is CCC(CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)Cc1ccc(CNC=O)cc1)C(=O)O.

What is the InChIKey of (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The InChIKey is WETFCICVIOZGTA-OCVJZKOYSA-N. The full InChI is InChI=1S/C60H95N7O31/c1-2-31(60(97)98)18-37(72)35(10-13-47(82)63-23-41(76)53(90)56(93)44(79)26-69)66-59(96)33(8-16-51(87)88)20-39(74)36(11-14-48(83)64-24-42(77)54(91)57(94)45(80)27-70)67-58(95)32(7-15-50(85)86)19-38(73)34(65-49(84)17-29-3-5-30(6-4-29)21-61-28-71)9-12-46(81)62-22-40(75)52(89)55(92)43(78)25-68/h3-6,28,31-36,40-45,52-57,68-70,75-80,89-94H,2,7-27H2,1H3,(H,61,71)(H,62,81)(H,63,82)(H,64,83)(H,65,84)(H,66,96)(H,67,95)(H,85,86)(H,87,88)(H,97,98)/t31?,32?,33-,34-,35-,36-,40-,41-,42-,43+,44+,45+,52+,53+,54+,55+,56+,57+/m0/s1.

What are the key properties of (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid has a molecular weight of 1410.44 g/mol, XLogP of -10.12, 54 rotatable bonds, 25 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is sourced from PubChem (CID 162091892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).