(4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C39H49FN10O6 — CID 154953251

About (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 154953251) has the molecular formula C39H49FN10O6 and a molecular weight of 772.88 g/mol. Its IUPAC name is (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 154953251
• Molecular Formula: C39H49FN10O6
• Molecular Weight: 772.88 g/mol
• Exact Mass: 772.38
• IUPAC Name: (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=CCc1c(-c2cnc3c(Nc4ccc(C(=O)NCCCNC(=O)C(CNC5(N)CC5)NC(=O)[C@@H](N)CCC(=O)O)c(CC)c4)nccn23)ccc(OC)c1F
• InChI: InChI=1S/C39H49FN10O6/c1-4-7-27-26(10-12-31(56-3)33(27)40)30-22-46-35-34(43-18-19-50(30)35)48-24-8-9-25(23(5-2)20-24)36(53)44-16-6-17-45-38(55)29(21-47-39(42)14-15-39)49-37(54)28(41)11-13-32(51)52/h4,8-10,12,18-20,22,28-29,47H,1,5-7,11,13-17,21,41-42H2,2-3H3,(H,43,48)(H,44,53)(H,45,55)(H,49,54)(H,51,52)/t28-,29?/m0/s1
• InChIKey: WHJJEBXGDYIRMA-XLTVJXRZSA-N
• XLogP: 2.53
• TPSA: 240.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.88
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 154953251) is (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C=CCc1c(-c2cnc3c(Nc4ccc(C(=O)NCCCNC(=O)C(CNC5(N)CC5)NC(=O)[C@@H](N)CCC(=O)O)c(CC)c4)nccn23)ccc(OC)c1F.

What is the InChIKey of (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WHJJEBXGDYIRMA-XLTVJXRZSA-N. The full InChI is InChI=1S/C39H49FN10O6/c1-4-7-27-26(10-12-31(56-3)33(27)40)30-22-46-35-34(43-18-19-50(30)35)48-24-8-9-25(23(5-2)20-24)36(53)44-16-6-17-45-38(55)29(21-47-39(42)14-15-39)49-37(54)28(41)11-13-32(51)52/h4,8-10,12,18-20,22,28-29,47H,1,5-7,11,13-17,21,41-42H2,2-3H3,(H,43,48)(H,44,53)(H,45,55)(H,49,54)(H,51,52)/t28-,29?/m0/s1.

What are the key properties of (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 772.88 g/mol, XLogP of 2.53, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[3-[(1-aminocyclopropyl)amino]-1-[3-[[2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-prop-2-enylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 154953251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).