(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide

C35H50FN9O5 — CID 10580540

About (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide (PubChem CID 10580540) has the molecular formula C35H50FN9O5 and a molecular weight of 695.84 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide
• PubChem CID: 10580540
• Molecular Formula: C35H50FN9O5
• Molecular Weight: 695.84 g/mol
• Exact Mass: 695.39
• IUPAC Name: (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C35H50FN9O5/c1-22(2)20-28(33(49)43-26(31(38)47)11-7-19-41-35(39)40)45-32(48)27(10-6-18-37)44-34(50)29(21-24-12-15-25(36)16-13-24)42-30(46)17-14-23-8-4-3-5-9-23/h3-5,8-9,12-17,22,26-29H,6-7,10-11,18-21,37H2,1-2H3,(H2,38,47)(H,42,46)(H,43,49)(H,44,50)(H,45,48)(H4,39,40,41)/b17-14+/t26-,27-,28-,29-/m0/s1
• InChIKey: MGFOPRGWZSWHMH-HVRBCTEBSA-N
• XLogP: 0.34
• TPSA: 249.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.84
LogP ≤ 5	0.34
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 (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide (CID 10580540) is (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide?

The InChIKey is MGFOPRGWZSWHMH-HVRBCTEBSA-N. The full InChI is InChI=1S/C35H50FN9O5/c1-22(2)20-28(33(49)43-26(31(38)47)11-7-19-41-35(39)40)45-32(48)27(10-6-18-37)44-34(50)29(21-24-12-15-25(36)16-13-24)42-30(46)17-14-23-8-4-3-5-9-23/h3-5,8-9,12-17,22,26-29H,6-7,10-11,18-21,37H2,1-2H3,(H2,38,47)(H,42,46)(H,43,49)(H,44,50)(H,45,48)(H4,39,40,41)/b17-14+/t26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide has a molecular weight of 695.84 g/mol, XLogP of 0.34, 21 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10580540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).