(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide

C32H54FN13O7 — CID 59350441

About (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide (PubChem CID 59350441) has the molecular formula C32H54FN13O7 and a molecular weight of 751.87 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide
• PubChem CID: 59350441
• Molecular Formula: C32H54FN13O7
• Molecular Weight: 751.87 g/mol
• Exact Mass: 751.43
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide
• SMILES: CN[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C32H54FN13O7/c1-17(47)25(40-2)29(52)43-20(9-5-13-41-31(36)37)27(50)44-21(11-12-24(34)48)30(53)46(3)23(10-6-14-42-32(38)39)28(51)45-22(26(35)49)16-18-7-4-8-19(33)15-18/h4,7-8,15,17,20-23,25,40,47H,5-6,9-14,16H2,1-3H3,(H2,34,48)(H2,35,49)(H,43,52)(H,44,50)(H,45,51)(H4,36,37,41)(H4,38,39,42)/t17-,20+,21+,22+,23+,25+/m1/s1
• InChIKey: FOXIMQAYGTXKBA-PFQZNFRVSA-N
• XLogP: -4.52
• TPSA: 354.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.87
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide (CID 59350441) is (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide is CN[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

The InChIKey is FOXIMQAYGTXKBA-PFQZNFRVSA-N. The full InChI is InChI=1S/C32H54FN13O7/c1-17(47)25(40-2)29(52)43-20(9-5-13-41-31(36)37)27(50)44-21(11-12-24(34)48)30(53)46(3)23(10-6-14-42-32(38)39)28(51)45-22(26(35)49)16-18-7-4-8-19(33)15-18/h4,7-8,15,17,20-23,25,40,47H,5-6,9-14,16H2,1-3H3,(H2,34,48)(H2,35,49)(H,43,52)(H,44,50)(H,45,51)(H4,36,37,41)(H4,38,39,42)/t17-,20+,21+,22+,23+,25+/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide has a molecular weight of 751.87 g/mol, XLogP of -4.52, 24 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]pentanoyl]amino]-N-methylpentanediamide is sourced from PubChem (CID 59350441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).