(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid

C26H30Cl2N4O6 — CID 142155693

About (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid

(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid (PubChem CID 142155693) has the molecular formula C26H30Cl2N4O6 and a molecular weight of 565.45 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid
• PubChem CID: 142155693
• Molecular Formula: C26H30Cl2N4O6
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.15
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid
• SMILES: C=C[C@H]1CN[C@H](C(O)NCC[C@H](NC(=O)c2c(Cl)cc(CNC(=O)/C=C/c3ccco3)cc2Cl)C(=O)O)C1
• InChI: InChI=1S/C26H30Cl2N4O6/c1-2-15-12-21(30-13-15)24(34)29-8-7-20(26(36)37)32-25(35)23-18(27)10-16(11-19(23)28)14-31-22(33)6-5-17-4-3-9-38-17/h2-6,9-11,15,20-21,24,29-30,34H,1,7-8,12-14H2,(H,31,33)(H,32,35)(H,36,37)/b6-5+/t15-,20+,21+,24?/m1/s1
• InChIKey: WRZPGACFAUDLON-RXQIFEEDSA-N
• XLogP: 2.56
• TPSA: 152.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid (CID 142155693) is (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid is C=C[C@H]1CN[C@H](C(O)NCC[C@H](NC(=O)c2c(Cl)cc(CNC(=O)/C=C/c3ccco3)cc2Cl)C(=O)O)C1.

What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid?

The InChIKey is WRZPGACFAUDLON-RXQIFEEDSA-N. The full InChI is InChI=1S/C26H30Cl2N4O6/c1-2-15-12-21(30-13-15)24(34)29-8-7-20(26(36)37)32-25(35)23-18(27)10-16(11-19(23)28)14-31-22(33)6-5-17-4-3-9-38-17/h2-6,9-11,15,20-21,24,29-30,34H,1,7-8,12-14H2,(H,31,33)(H,32,35)(H,36,37)/b6-5+/t15-,20+,21+,24?/m1/s1.

What are the key properties of (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid?

(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid has a molecular weight of 565.45 g/mol, XLogP of 2.56, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-[[[(2S,4S)-4-ethenylpyrrolidin-2-yl]-hydroxymethyl]amino]butanoic acid is sourced from PubChem (CID 142155693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).