(4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C36H45F2N11O6 — CID 154943580

About (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 154943580) has the molecular formula C36H45F2N11O6 and a molecular weight of 765.82 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 154943580
• Molecular Formula: C36H45F2N11O6
• Molecular Weight: 765.82 g/mol
• Exact Mass: 765.35
• IUPAC Name: (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(=O)O
• InChI: InChI=1S/C36H45F2N11O6/c1-3-20-18-21(47-31-32-46-19-26(49(32)17-16-42-31)23-9-11-27(55-2)30(38)29(23)37)7-8-22(20)33(52)43-14-5-15-44-35(54)25(6-4-13-45-36(40)41)48-34(53)24(39)10-12-28(50)51/h7-9,11,16-19,24-25H,3-6,10,12-15,39H2,1-2H3,(H,42,47)(H,43,52)(H,44,54)(H,48,53)(H,50,51)(H4,40,41,45)/t24-,25-/m0/s1
• InChIKey: SJFOZABOXVKXHT-DQEYMECFSA-N
• XLogP: 1.96
• TPSA: 266.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.82
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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 (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 154943580) is (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(=O)O.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SJFOZABOXVKXHT-DQEYMECFSA-N. The full InChI is InChI=1S/C36H45F2N11O6/c1-3-20-18-21(47-31-32-46-19-26(49(32)17-16-42-31)23-9-11-27(55-2)30(38)29(23)37)7-8-22(20)33(52)43-14-5-15-44-35(54)25(6-4-13-45-36(40)41)48-34(53)24(39)10-12-28(50)51/h7-9,11,16-19,24-25H,3-6,10,12-15,39H2,1-2H3,(H,42,47)(H,43,52)(H,44,54)(H,48,53)(H,50,51)(H4,40,41,45)/t24-,25-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 765.82 g/mol, XLogP of 1.96, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-[3-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 154943580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).