(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

C56H87N7O22S — CID 158660312

About (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 158660312) has the molecular formula C56H87N7O22S and a molecular weight of 1242.41 g/mol. Its IUPAC name is (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• PubChem CID: 158660312
• Molecular Formula: C56H87N7O22S
• Molecular Weight: 1242.41 g/mol
• Exact Mass: 1241.56
• IUPAC Name: (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• SMILES: CCCC(=O)[C@H](C)NC(=O)[C@H](CSC)CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O
• InChI: InChI=1S/C56H87N7O22S/c1-6-9-42(65)32(4)59-54(82)35(30-86-5)25-36(64)28-58-55(83)40(24-31(2)3)62-56(84)41-10-7-22-63(41)46(69)29-85-23-8-11-43(66)38(15-20-50(76)77)60-53(81)34(13-18-48(72)73)27-45(68)39(16-21-51(78)79)61-52(80)33(12-17-47(70)71)26-44(67)37(57)14-19-49(74)75/h31-35,37-41H,6-30,57H2,1-5H3,(H,58,83)(H,59,82)(H,60,81)(H,61,80)(H,62,84)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/t32-,33-,34-,35-,37+,38+,39+,40-,41?/m0/s1
• InChIKey: QSUDLMWXLDVVTH-CKEUDTMNSA-N
• XLogP: 0.57
• TPSA: 472.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.41
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The IUPAC name of (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 158660312) is (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

What is the SMILES notation for (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The canonical SMILES for (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is CCCC(=O)[C@H](C)NC(=O)[C@H](CSC)CC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](N)CCC(=O)O.

What is the InChIKey of (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The InChIKey is QSUDLMWXLDVVTH-CKEUDTMNSA-N. The full InChI is InChI=1S/C56H87N7O22S/c1-6-9-42(65)32(4)59-54(82)35(30-86-5)25-36(64)28-58-55(83)40(24-31(2)3)62-56(84)41-10-7-22-63(41)46(69)29-85-23-8-11-43(66)38(15-20-50(76)77)60-53(81)34(13-18-48(72)73)27-45(68)39(16-21-51(78)79)61-52(80)33(12-17-47(70)71)26-44(67)37(57)14-19-49(74)75/h31-35,37-41H,6-30,57H2,1-5H3,(H,58,83)(H,59,82)(H,60,81)(H,61,80)(H,62,84)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/t32-,33-,34-,35-,37+,38+,39+,40-,41?/m0/s1.

What are the key properties of (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid has a molecular weight of 1242.41 g/mol, XLogP of 0.57, 48 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[2-[[(2S)-4-methyl-1-[[(4R)-4-(methylsulfanylmethyl)-2,5-dioxo-5-[[(2S)-3-oxohexan-2-yl]amino]pentyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 158660312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).