(4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid

C70H105N7O24S — CID 157428614

About (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid

(4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid (PubChem CID 157428614) has the molecular formula C70H105N7O24S and a molecular weight of 1460.70 g/mol. Its IUPAC name is (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid
• PubChem CID: 157428614
• Molecular Formula: C70H105N7O24S
• Molecular Weight: 1460.70 g/mol
• Exact Mass: 1459.69
• IUPAC Name: (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid
• SMILES: CSC[C@H](NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1CCOCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)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](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)COCCN)C(=O)CC(C)C
• InChI: InChI=1S/C70H105N7O24S/c1-41(2)33-52(57(81)20-21-61(85)72-54(40-102-6)58(82)34-42(3)4)76-70(99)55-9-7-28-77(55)29-32-100-30-8-10-56(80)53(35-44-11-13-45(14-12-44)43(5)78)75-69(98)48(17-24-64(90)91)38-60(84)51(19-26-66(94)95)74-68(97)47(16-23-63(88)89)37-59(83)50(18-25-65(92)93)73-67(96)46(15-22-62(86)87)36-49(79)39-101-31-27-71/h11-14,41-42,46-48,50-55H,7-10,15-40,71H2,1-6H3,(H,72,85)(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t46-,47-,48-,50+,51+,52-,53-,54-,55-/m0/s1
• InChIKey: YNCDCUSHSVNUQU-OUNPTREMSA-N
• XLogP: 3.09
• TPSA: 499.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 58
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.70
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid?

The IUPAC name of (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid (CID 157428614) is (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid.

What is the SMILES notation for (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid?

The canonical SMILES for (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid is CSC[C@H](NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1CCOCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)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](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)COCCN)C(=O)CC(C)C.

What is the InChIKey of (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid?

The InChIKey is YNCDCUSHSVNUQU-OUNPTREMSA-N. The full InChI is InChI=1S/C70H105N7O24S/c1-41(2)33-52(57(81)20-21-61(85)72-54(40-102-6)58(82)34-42(3)4)76-70(99)55-9-7-28-77(55)29-32-100-30-8-10-56(80)53(35-44-11-13-45(14-12-44)43(5)78)75-69(98)48(17-24-64(90)91)38-60(84)51(19-26-66(94)95)74-68(97)47(16-23-63(88)89)37-59(83)50(18-25-65(92)93)73-67(96)46(15-22-62(86)87)36-49(79)39-101-31-27-71/h11-14,41-42,46-48,50-55H,7-10,15-40,71H2,1-6H3,(H,72,85)(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t46-,47-,48-,50+,51+,52-,53-,54-,55-/m0/s1.

What are the key properties of (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid?

(4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid has a molecular weight of 1460.70 g/mol, XLogP of 3.09, 58 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]ethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-5-(2-aminoethoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-5-oxodecanedioic acid is sourced from PubChem (CID 157428614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).