(3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C41H54N8O8 — CID 169300142

About (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 169300142) has the molecular formula C41H54N8O8 and a molecular weight of 786.93 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 169300142
• Molecular Formula: C41H54N8O8
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.41
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: CCc1cc(OCCCCN=[N+]=[N-])ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1
• InChI: InChI=1S/C41H54N8O8/c1-4-29-22-31(57-17-6-5-16-45-49-44)14-15-32(29)30-12-10-27(11-13-30)21-35(48-41(56)36(23-37(51)52)47-39(54)33(42)24-50)40(55)46-34(38(43)53)9-7-8-28-19-25(2)18-26(3)20-28/h10-15,18-20,22,33-36,50H,4-9,16-17,21,23-24,42H2,1-3H3,(H2,43,53)(H,46,55)(H,47,54)(H,48,56)(H,51,52)/t33-,34-,35-,36-/m0/s1
• InChIKey: QAVXOTLTJPXDLM-ZYADHFCISA-N
• XLogP: 3.30
• TPSA: 271.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 169300142) is (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CCc1cc(OCCCCN=[N+]=[N-])ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is QAVXOTLTJPXDLM-ZYADHFCISA-N. The full InChI is InChI=1S/C41H54N8O8/c1-4-29-22-31(57-17-6-5-16-45-49-44)14-15-32(29)30-12-10-27(11-13-30)21-35(48-41(56)36(23-37(51)52)47-39(54)33(42)24-50)40(55)46-34(38(43)53)9-7-8-28-19-25(2)18-26(3)20-28/h10-15,18-20,22,33-36,50H,4-9,16-17,21,23-24,42H2,1-3H3,(H2,43,53)(H,46,55)(H,47,54)(H,48,56)(H,51,52)/t33-,34-,35-,36-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 786.93 g/mol, XLogP of 3.30, 24 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 169300142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).