(2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C42H36Cl3FN6O12S — CID 159861073

About (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

(2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 159861073) has the molecular formula C42H36Cl3FN6O12S and a molecular weight of 974.20 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• PubChem CID: 159861073
• Molecular Formula: C42H36Cl3FN6O12S
• Molecular Weight: 974.20 g/mol
• Exact Mass: 972.12
• IUPAC Name: (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• SMILES: NC(=O)C[C@H](NC(=O)c1c(F)cc(CNC(=O)/C=C/c2ccco2)cc1Cl)C(=O)O.O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C23H19Cl2N3O6S.C19H17ClFN3O6/c24-15-9-13(11-26-19(29)6-5-14-3-1-7-34-14)10-16(25)20(15)22(31)28-17(23(32)33)12-27-21(30)18-4-2-8-35-18;20-12-6-10(9-23-16(26)4-3-11-2-1-5-30-11)7-13(21)17(12)18(27)24-14(19(28)29)8-15(22)25/h1-10,17H,11-12H2,(H,26,29)(H,27,30)(H,28,31)(H,32,33);1-7,14H,8-9H2,(H2,22,25)(H,23,26)(H,24,27)(H,28,29)/b6-5+;4-3+/t17-;14-/m00/s1
• InChIKey: NRDPHXJIGFDMSY-BUZVUNKBSA-N
• XLogP: 5.05
• TPSA: 289.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	974.20
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The IUPAC name of (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 159861073) is (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is NC(=O)C[C@H](NC(=O)c1c(F)cc(CNC(=O)/C=C/c2ccco2)cc1Cl)C(=O)O.O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)c(Cl)c1.

What is the InChIKey of (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The InChIKey is NRDPHXJIGFDMSY-BUZVUNKBSA-N. The full InChI is InChI=1S/C23H19Cl2N3O6S.C19H17ClFN3O6/c24-15-9-13(11-26-19(29)6-5-14-3-1-7-34-14)10-16(25)20(15)22(31)28-17(23(32)33)12-27-21(30)18-4-2-8-35-18;20-12-6-10(9-23-16(26)4-3-11-2-1-5-30-11)7-13(21)17(12)18(27)24-14(19(28)29)8-15(22)25/h1-10,17H,11-12H2,(H,26,29)(H,27,30)(H,28,31)(H,32,33);1-7,14H,8-9H2,(H2,22,25)(H,23,26)(H,24,27)(H,28,29)/b6-5+;4-3+/t17-;14-/m00/s1.

What are the key properties of (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

(2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 974.20 g/mol, XLogP of 5.05, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 159861073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).