(3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

C23H32FN7O7 — CID 71500057

About (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 71500057) has the molecular formula C23H32FN7O7 and a molecular weight of 537.55 g/mol. Its IUPAC name is (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
• PubChem CID: 71500057
• Molecular Formula: C23H32FN7O7
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.23
• IUPAC Name: (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NC/C=C(\F)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H32FN7O7/c24-14(8-10-28-20(35)15(25)7-4-9-29-23(26)27)19(34)30-16(12-18(32)33)21(36)31-17(22(37)38)11-13-5-2-1-3-6-13/h1-3,5-6,8,15-17H,4,7,9-12,25H2,(H,28,35)(H,30,34)(H,31,36)(H,32,33)(H,37,38)(H4,26,27,29)/b14-8-/t15-,16-,17-/m0/s1
• InChIKey: RTSGVCSBUQIWRN-DYCFVZSFSA-N
• XLogP: -1.89
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 71500057) is (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is NC(N)=NCCC[C@H](N)C(=O)NC/C=C(\F)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

The InChIKey is RTSGVCSBUQIWRN-DYCFVZSFSA-N. The full InChI is InChI=1S/C23H32FN7O7/c24-14(8-10-28-20(35)15(25)7-4-9-29-23(26)27)19(34)30-16(12-18(32)33)21(36)31-17(22(37)38)11-13-5-2-1-3-6-13/h1-3,5-6,8,15-17H,4,7,9-12,25H2,(H,28,35)(H,30,34)(H,31,36)(H,32,33)(H,37,38)(H4,26,27,29)/b14-8-/t15-,16-,17-/m0/s1.

What are the key properties of (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 537.55 g/mol, XLogP of -1.89, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(Z)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-fluorobut-2-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71500057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).