(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

C77H115N9O34S — CID 160550122

About (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 160550122) has the molecular formula C77H115N9O34S and a molecular weight of 1742.86 g/mol. Its IUPAC name is (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-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,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• PubChem CID: 160550122
• Molecular Formula: C77H115N9O34S
• Molecular Weight: 1742.86 g/mol
• Exact Mass: 1741.73
• IUPAC Name: (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• SMILES: CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=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](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/C77H115N9O34S/c1-40(2)32-51(55(88)19-20-61(94)80-52(39-121-5)57(90)33-41(3)72(114)79-4)85-77(119)53-8-6-30-86(53)62(95)38-120-31-7-9-54(87)47(15-26-68(106)107)81-74(116)43(11-22-64(98)99)35-58(91)49(17-28-70(110)111)83-76(118)45(13-24-66(102)103)37-60(93)50(18-29-71(112)113)84-75(117)44(12-23-65(100)101)36-59(92)48(16-27-69(108)109)82-73(115)42(10-21-63(96)97)34-56(89)46(78)14-25-67(104)105/h40-53H,6-39,78H2,1-5H3,(H,79,114)(H,80,94)(H,81,116)(H,82,115)(H,83,118)(H,84,117)(H,85,119)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51+,52+,53+/m1/s1
• InChIKey: BGFYOTODYBVLOL-UQOJASCLSA-N
• XLogP: -0.24
• TPSA: 714.45 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 69
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.86
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

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,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-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,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 160550122) is (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-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,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-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,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=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](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,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The InChIKey is BGFYOTODYBVLOL-UQOJASCLSA-N. The full InChI is InChI=1S/C77H115N9O34S/c1-40(2)32-51(55(88)19-20-61(94)80-52(39-121-5)57(90)33-41(3)72(114)79-4)85-77(119)53-8-6-30-86(53)62(95)38-120-31-7-9-54(87)47(15-26-68(106)107)81-74(116)43(11-22-64(98)99)35-58(91)49(17-28-70(110)111)83-76(118)45(13-24-66(102)103)37-60(93)50(18-29-71(112)113)84-75(117)44(12-23-65(100)101)36-59(92)48(16-27-69(108)109)82-73(115)42(10-21-63(96)97)34-56(89)46(78)14-25-67(104)105/h40-53H,6-39,78H2,1-5H3,(H,79,114)(H,80,94)(H,81,116)(H,82,115)(H,83,118)(H,84,117)(H,85,119)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51+,52+,53+/m1/s1.

What are the key properties of (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

(4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid has a molecular weight of 1742.86 g/mol, XLogP of -0.24, 69 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-amino-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 160550122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).