(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid

C30H39ClN2O13S — CID 158164436

IUPAC(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid
SMILESCC(C)[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C30H39ClN2O13S/c1-17(2)21(30(43)32-20(14-27(39)40)13-24(31)47(3,44)45)15-23(34)22(9-10-25(35)36)33-29(42)19(11-26(37)38)12-28(41)46-16-18-7-5-4-6-8-18/h4-8,13,17,19-22H,9-12,14-16H2,1-3H3,(H,32,43)(H,33,42)(H,35,36)(H,37,38)(H,39,40)/b24-13+/t19-,20-,21+,22+/m1/s1
InChIKeyFWRAYCOMOYKPKK-CXKSIMGOSA-N
MW703.16 g/mol
LogP1.88
Rot. Bonds21

About (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid

(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid (PubChem CID 158164436) has the molecular formula C30H39ClN2O13S and a molecular weight of 703.16 g/mol. Its IUPAC name is (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid.

Molecular Properties

Compound Name(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid
PubChem CID158164436
Molecular FormulaC30H39ClN2O13S
Molecular Weight703.16 g/mol
Exact Mass702.19
IUPAC Name(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid
SMILESCC(C)[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C30H39ClN2O13S/c1-17(2)21(30(43)32-20(14-27(39)40)13-24(31)47(3,44)45)15-23(34)22(9-10-25(35)36)33-29(42)19(11-26(37)38)12-28(41)46-16-18-7-5-4-6-8-18/h4-8,13,17,19-22H,9-12,14-16H2,1-3H3,(H,32,43)(H,33,42)(H,35,36)(H,37,38)(H,39,40)/b24-13+/t19-,20-,21+,22+/m1/s1
InChIKeyFWRAYCOMOYKPKK-CXKSIMGOSA-N
XLogP1.88
TPSA247.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.16
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-4-[[(Z,3S)-1-chloro-5-[(2-methylpropan-2-yl)oxy]-5-oxo-1-propan-2-ylsulfonylpent-1-en-3-yl]carbamoyl]-5-methyl-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 147462805
5-[[1-[[1-[(1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-4-quinolin-2-ylbutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 90693461
5-O-benzyl 1-O-methyl (3R)-3-[[(1S,4S)-4-[[(E,3S)-5-methoxy-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-5-methyl-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 147902261
(E,3S)-3-[[(2S,5S)-5-[[(2R)-4-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)pent-4-enoyl]amino]-6-(1H-indol-3-yl)-4-oxo-2-propan-2-ylhexanoyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 160773822
5-O-benzyl 1-O-ethyl (3R)-3-[[(1S,4S)-4-[[(E,3S)-5-ethoxy-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-5-methyl-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 147604936
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(2S,5S)-6-methyl-5-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxoheptan-2-yl]carbamoyl]pentanedioate
CID 58206087
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 159170187
(Z,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-chloro-5-methylsulfonylpent-4-enoic acid
CID 44519987
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(2S,5R)-6-methyl-1-(1-methylindol-3-yl)-5-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-3-oxoheptan-2-yl]carbamoyl]pentanedioate
CID 153007320
8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
CID 58206107
4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid
CID 159404230
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid?
The IUPAC name of (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid (CID 158164436) is (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid.
What is the SMILES notation for (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid?
The canonical SMILES for (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid is CC(C)[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)CC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O.
What is the InChIKey of (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid?
The InChIKey is FWRAYCOMOYKPKK-CXKSIMGOSA-N. The full InChI is InChI=1S/C30H39ClN2O13S/c1-17(2)21(30(43)32-20(14-27(39)40)13-24(31)47(3,44)45)15-23(34)22(9-10-25(35)36)33-29(42)19(11-26(37)38)12-28(41)46-16-18-7-5-4-6-8-18/h4-8,13,17,19-22H,9-12,14-16H2,1-3H3,(H,32,43)(H,33,42)(H,35,36)(H,37,38)(H,39,40)/b24-13+/t19-,20-,21+,22+/m1/s1.
What are the key properties of (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid?
(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid has a molecular weight of 703.16 g/mol, XLogP of 1.88, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 158164436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).