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

C35H51ClN10O8 — CID 144791175

About N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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 144791175) has the molecular formula C35H51ClN10O8 and a molecular weight of 775.31 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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: 144791175
• Molecular Formula: C35H51ClN10O8
• Molecular Weight: 775.31 g/mol
• Exact Mass: 774.36
• IUPAC Name: N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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: CCCCNC(=O)C(=O)[C@H](N)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
• InChI: InChI=1S/C35H51ClN10O8/c1-3-4-17-41-34(53)27(48)28(39)45-31(50)24(7-5-6-16-37)42-35(54)29(40)46-33(52)26(19(2)47)44-32(51)25(18-38)43-30(49)22-10-8-20(9-11-22)21-12-14-23(36)15-13-21/h8-15,19,24-26,28-29,47H,3-7,16-18,37-40H2,1-2H3,(H,41,53)(H,42,54)(H,43,49)(H,44,51)(H,45,50)(H,46,52)/t19-,24+,25+,26+,28-,29-/m1/s1
• InChIKey: SBTNJLALWWWDFK-ZOSSPMGTSA-N
• XLogP: -2.17
• TPSA: 315.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.31
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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 144791175) is N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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 CCCCNC(=O)C(=O)[C@H](N)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.

What is the InChIKey of N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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 SBTNJLALWWWDFK-ZOSSPMGTSA-N. The full InChI is InChI=1S/C35H51ClN10O8/c1-3-4-17-41-34(53)27(48)28(39)45-31(50)24(7-5-6-16-37)42-35(54)29(40)46-33(52)26(19(2)47)44-32(51)25(18-38)43-30(49)22-10-8-20(9-11-22)21-12-14-23(36)15-13-21/h8-15,19,24-26,28-29,47H,3-7,16-18,37-40H2,1-2H3,(H,41,53)(H,42,54)(H,43,49)(H,44,51)(H,45,50)(H,46,52)/t19-,24+,25+,26+,28-,29-/m1/s1.

What are the key properties of N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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 775.31 g/mol, XLogP of -2.17, 22 rotatable bonds, 11 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-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]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 144791175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).