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

C40H52F2N10O8 — CID 166586171

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

(2S)-2-amino-5-[[(2S)-5-(1-aminoethylideneamino)-1-[2-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 166586171) has the molecular formula C40H52F2N10O8 and a molecular weight of 838.91 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-5-(1-aminoethylideneamino)-1-[2-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2S)-5-(1-aminoethylideneamino)-1-[2-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 166586171
• Molecular Formula: C40H52F2N10O8
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.39
• IUPAC Name: (2S)-2-amino-5-[[(2S)-5-(1-aminoethylideneamino)-1-[2-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCOCCOCCNC(=O)[C@H](CCC/N=C(\C)N)NC(=O)CC[C@H](N)C(=O)O
• InChI: InChI=1S/C40H52F2N10O8/c1-4-25-22-26(50-36-37-49-23-31(52(37)17-14-46-36)28-9-11-32(58-3)35(42)34(28)41)7-8-27(25)38(54)47-15-18-59-20-21-60-19-16-48-39(55)30(6-5-13-45-24(2)43)51-33(53)12-10-29(44)40(56)57/h7-9,11,14,17,22-23,29-30H,4-6,10,12-13,15-16,18-21,44H2,1-3H3,(H2,43,45)(H,46,50)(H,47,54)(H,48,55)(H,51,53)(H,56,57)/t29-,30-/m0/s1
• InChIKey: UKCFNWUSVDAHEL-KYJUHHDHSA-N
• XLogP: 2.70
• TPSA: 258.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (2S)-2-amino-5-[[(2S)-5-(1-aminoethylideneamino)-1-[2-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 166586171) is (2S)-2-amino-5-[[(2S)-5-(1-aminoethylideneamino)-1-[2-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is UKCFNWUSVDAHEL-KYJUHHDHSA-N. The full InChI is InChI=1S/C40H52F2N10O8/c1-4-25-22-26(50-36-37-49-23-31(52(37)17-14-46-36)28-9-11-32(58-3)35(42)34(28)41)7-8-27(25)38(54)47-15-18-59-20-21-60-19-16-48-39(55)30(6-5-13-45-24(2)43)51-33(53)12-10-29(44)40(56)57/h7-9,11,14,17,22-23,29-30H,4-6,10,12-13,15-16,18-21,44H2,1-3H3,(H2,43,45)(H,46,50)(H,47,54)(H,48,55)(H,51,53)(H,56,57)/t29-,30-/m0/s1.

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

(2S)-2-amino-5-[[(2S)-5-(1-aminoethylideneamino)-1-[2-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 838.91 g/mol, XLogP of 2.70, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2S)-5-(1-aminoethylideneamino)-1-[2-[2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166586171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).