(4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid

C34H36ClFN2O8S2 — CID 142016610

IUPAC(4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid
SMILESCCOc1ccc(S(=O)(=O)c2ccccc2)cc1CC(=O)N[C@H](C(=O)N[C@@H](C=CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C34H36ClFN2O8S2/c1-4-46-30-15-13-24(48(44,45)23-9-6-5-7-10-23)17-22(30)18-31(40)38-33(21(2)3)34(43)37-28(14-16-32(41)42)29(39)20-47-19-25-26(35)11-8-12-27(25)36/h5-17,21,28,33H,4,18-20H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t28-,33-/m0/s1
InChIKeyNGGWELVIJBKQHE-UVMMSNCQSA-N
MW719.25 g/mol
LogP5.02
Rot. Bonds17

About (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid

(4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid (PubChem CID 142016610) has the molecular formula C34H36ClFN2O8S2 and a molecular weight of 719.25 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid
PubChem CID142016610
Molecular FormulaC34H36ClFN2O8S2
Molecular Weight719.25 g/mol
Exact Mass718.16
IUPAC Name(4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid
SMILESCCOc1ccc(S(=O)(=O)c2ccccc2)cc1CC(=O)N[C@H](C(=O)N[C@@H](C=CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C34H36ClFN2O8S2/c1-4-46-30-15-13-24(48(44,45)23-9-6-5-7-10-23)17-22(30)18-31(40)38-33(21(2)3)34(43)37-28(14-16-32(41)42)29(39)20-47-19-25-26(35)11-8-12-27(25)36/h5-17,21,28,33H,4,18-20H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t28-,33-/m0/s1
InChIKeyNGGWELVIJBKQHE-UVMMSNCQSA-N
XLogP5.02
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.25
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid with MolForge

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Related Compounds

(3S)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[2-[[2-(2-ethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 143058118
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954256
acetic acid;N-[(2S)-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-oxobutan-2-yl]-2-[[2-[2-(difluoromethoxy)-5-methoxyphenyl]acetyl]amino]-3-methylbutanamide
CID 142016563
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133201487
(E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid
CID 59954132
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126411795
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[3-(2-methoxy-2-oxoethoxy)-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954114
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1-phenylpropyl)acetamide
CID 43877007
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 961833
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132613453
2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132717106

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid (CID 142016610) is (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid is CCOc1ccc(S(=O)(=O)c2ccccc2)cc1CC(=O)N[C@H](C(=O)N[C@@H](C=CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid?
The InChIKey is NGGWELVIJBKQHE-UVMMSNCQSA-N. The full InChI is InChI=1S/C34H36ClFN2O8S2/c1-4-46-30-15-13-24(48(44,45)23-9-6-5-7-10-23)17-22(30)18-31(40)38-33(21(2)3)34(43)37-28(14-16-32(41)42)29(39)20-47-19-25-26(35)11-8-12-27(25)36/h5-17,21,28,33H,4,18-20H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t28-,33-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid?
(4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid has a molecular weight of 719.25 g/mol, XLogP of 5.02, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[2-[5-(benzenesulfonyl)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxohex-2-enoic acid is sourced from PubChem (CID 142016610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).