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

C34H44ClN9O8 — CID 144791193

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

N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide (PubChem CID 144791193) has the molecular formula C34H44ClN9O8 and a molecular weight of 742.23 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide
• PubChem CID: 144791193
• Molecular Formula: C34H44ClN9O8
• Molecular Weight: 742.23 g/mol
• Exact Mass: 741.30
• IUPAC Name: N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide
• SMILES: C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)c1ncco1
• InChI: InChI=1S/C34H44ClN9O8/c1-18(27(46)34-39-15-16-52-34)40-30(48)24(5-3-4-14-36)41-33(51)28(38)44-32(50)26(19(2)45)43-31(49)25(17-37)42-29(47)22-8-6-20(7-9-22)21-10-12-23(35)13-11-21/h6-13,15-16,18-19,24-26,28,45H,3-5,14,17,36-38H2,1-2H3,(H,40,48)(H,41,51)(H,42,47)(H,43,49)(H,44,50)/t18-,19+,24-,25-,26-,28+/m0/s1
• InChIKey: GKJFBJQSOCJMKU-SBIKVHKRSA-N
• XLogP: -0.68
• TPSA: 286.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.23
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	9
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'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide (CID 144791193) is N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide.

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

The canonical SMILES for N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide is C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)c1ncco1.

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

The InChIKey is GKJFBJQSOCJMKU-SBIKVHKRSA-N. The full InChI is InChI=1S/C34H44ClN9O8/c1-18(27(46)34-39-15-16-52-34)40-30(48)24(5-3-4-14-36)41-33(51)28(38)44-32(50)26(19(2)45)43-31(49)25(17-37)42-29(47)22-8-6-20(7-9-22)21-10-12-23(35)13-11-21/h6-13,15-16,18-19,24-26,28,45H,3-5,14,17,36-38H2,1-2H3,(H,40,48)(H,41,51)(H,42,47)(H,43,49)(H,44,50)/t18-,19+,24-,25-,26-,28+/m0/s1.

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

N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide has a molecular weight of 742.23 g/mol, XLogP of -0.68, 19 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide is sourced from PubChem (CID 144791193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).