(2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid

C26H33FN4O9 — CID 155883785

About (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid (PubChem CID 155883785) has the molecular formula C26H33FN4O9 and a molecular weight of 564.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
• PubChem CID: 155883785
• Molecular Formula: C26H33FN4O9
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.22
• IUPAC Name: (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
• SMILES: O=CO[C@@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCCNC(=O)c1ccc(C2=CCCCC2)cc1F
• InChI: InChI=1S/C26H33FN4O9/c27-19-13-17(16-5-2-1-3-6-16)8-9-18(19)24(36)28-12-4-7-21(33)31-22(40-15-32)14-29-26(39)30-20(25(37)38)10-11-23(34)35/h5,8-9,13,15,20,22H,1-4,6-7,10-12,14H2,(H,28,36)(H,31,33)(H,34,35)(H,37,38)(H2,29,30,39)/t20-,22-/m0/s1
• InChIKey: FFSQPFOXJSSUQF-UNMCSNQZSA-N
• XLogP: 1.53
• TPSA: 200.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid (CID 155883785) is (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid is O=CO[C@@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCCNC(=O)c1ccc(C2=CCCCC2)cc1F.

What is the InChIKey of (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?

The InChIKey is FFSQPFOXJSSUQF-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H33FN4O9/c27-19-13-17(16-5-2-1-3-6-16)8-9-18(19)24(36)28-12-4-7-21(33)31-22(40-15-32)14-29-26(39)30-20(25(37)38)10-11-23(34)35/h5,8-9,13,15,20,22H,1-4,6-7,10-12,14H2,(H,28,36)(H,31,33)(H,34,35)(H,37,38)(H2,29,30,39)/t20-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid has a molecular weight of 564.57 g/mol, XLogP of 1.53, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[4-[[4-(cyclohexen-1-yl)-2-fluorobenzoyl]amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155883785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).