(4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid

C100H147N11O42S — CID 159127725

About (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid

(4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid (PubChem CID 159127725) has the molecular formula C100H147N11O42S and a molecular weight of 2207.38 g/mol. Its IUPAC name is (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid
• PubChem CID: 159127725
• Molecular Formula: C100H147N11O42S
• Molecular Weight: 2207.38 g/mol
• Exact Mass: 2205.94
• IUPAC Name: (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid
• SMILES: CCC(=O)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](CCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCOCCOC
• InChI: InChI=1S/C100H147N11O42S/c1-7-63(112)53-102-94(144)57(4)47-75(116)71(55-154-6)103-81(122)25-24-74(115)70(46-56(2)3)109-100(150)72-13-10-40-110(72)84(125)54-153-42-11-14-73(114)65(19-32-89(134)135)104-96(146)59(15-28-85(126)127)49-77(118)67(21-34-91(138)139)106-98(148)61(17-30-87(130)131)51-79(120)69(23-36-93(142)143)108-99(149)62(18-31-88(132)133)52-78(119)68(22-35-92(140)141)107-97(147)60(16-29-86(128)129)50-76(117)66(20-33-90(136)137)105-95(145)58(48-64(113)38-43-152-45-44-151-5)12-8-9-39-101-80(121)37-41-111-82(123)26-27-83(111)124/h26-27,56-62,65-72H,7-25,28-55H2,1-6H3,(H,101,121)(H,102,144)(H,103,122)(H,104,146)(H,105,145)(H,106,148)(H,107,147)(H,108,149)(H,109,150)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)/t57-,58+,59+,60+,61+,62+,65-,66-,67-,68-,69-,70+,71+,72+/m1/s1
• InChIKey: PMQJSRMHYMNFSY-VDRJZUCFSA-N
• XLogP: 0.50
• TPSA: 836.61 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 90
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.38
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid?

The IUPAC name of (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid (CID 159127725) is (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid.

What is the SMILES notation for (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid?

The canonical SMILES for (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid is CCC(=O)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](CCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCOCCOC.

What is the InChIKey of (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid?

The InChIKey is PMQJSRMHYMNFSY-VDRJZUCFSA-N. The full InChI is InChI=1S/C100H147N11O42S/c1-7-63(112)53-102-94(144)57(4)47-75(116)71(55-154-6)103-81(122)25-24-74(115)70(46-56(2)3)109-100(150)72-13-10-40-110(72)84(125)54-153-42-11-14-73(114)65(19-32-89(134)135)104-96(146)59(15-28-85(126)127)49-77(118)67(21-34-91(138)139)106-98(148)61(17-30-87(130)131)51-79(120)69(23-36-93(142)143)108-99(149)62(18-31-88(132)133)52-78(119)68(22-35-92(140)141)107-97(147)60(16-29-86(128)129)50-76(117)66(20-33-90(136)137)105-95(145)58(48-64(113)38-43-152-45-44-151-5)12-8-9-39-101-80(121)37-41-111-82(123)26-27-83(111)124/h26-27,56-62,65-72H,7-25,28-55H2,1-6H3,(H,101,121)(H,102,144)(H,103,122)(H,104,146)(H,105,145)(H,106,148)(H,107,147)(H,108,149)(H,109,150)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)/t57-,58+,59+,60+,61+,62+,65-,66-,67-,68-,69-,70+,71+,72+/m1/s1.

What are the key properties of (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid?

(4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid has a molecular weight of 2207.38 g/mol, XLogP of 0.50, 90 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-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-1-methylsulfanyl-3,6-dioxo-6-(2-oxobutylamino)hexan-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]-4-[[(2S)-2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid is sourced from PubChem (CID 159127725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).