N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide

C38H56N8O8 — CID 144791146

About N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide (PubChem CID 144791146) has the molecular formula C38H56N8O8 and a molecular weight of 752.91 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide
• PubChem CID: 144791146
• Molecular Formula: C38H56N8O8
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.42
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C3CO3)[C@@H](C)O)cc2)cc1
• InChI: InChI=1S/C38H56N8O8/c1-4-5-8-24-10-12-25(13-11-24)26-14-16-27(17-15-26)34(49)43-29(18-20-40)36(51)45-31(23(3)47)37(52)46-33(41)38(53)44-28(9-6-7-19-39)35(50)42-22(2)32(48)30-21-54-30/h10-17,22-23,28-31,33,47H,4-9,18-21,39-41H2,1-3H3,(H,42,50)(H,43,49)(H,44,53)(H,45,51)(H,46,52)/t22-,23+,28-,29-,30?,31-,33+/m0/s1
• InChIKey: UEWMMEIXXPXGRN-CWPYIRDMSA-N
• XLogP: -0.50
• TPSA: 273.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide?

The IUPAC name of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide (CID 144791146) is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide.

What is the SMILES notation for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide?

The canonical SMILES for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C3CO3)[C@@H](C)O)cc2)cc1.

What is the InChIKey of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide?

The InChIKey is UEWMMEIXXPXGRN-CWPYIRDMSA-N. The full InChI is InChI=1S/C38H56N8O8/c1-4-5-8-24-10-12-25(13-11-24)26-14-16-27(17-15-26)34(49)43-29(18-20-40)36(51)45-31(23(3)47)37(52)46-33(41)38(53)44-28(9-6-7-19-39)35(50)42-22(2)32(48)30-21-54-30/h10-17,22-23,28-31,33,47H,4-9,18-21,39-41H2,1-3H3,(H,42,50)(H,43,49)(H,44,53)(H,45,51)(H,46,52)/t22-,23+,28-,29-,30?,31-,33+/m0/s1.

What are the key properties of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide?

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide has a molecular weight of 752.91 g/mol, XLogP of -0.50, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide is sourced from PubChem (CID 144791146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).