N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(tert-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 144791318

About N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(tert-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-(tert-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 144791318) 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-(tert-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-(tert-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: 144791318
• 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-(tert-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: C[C@@H](O)[C@H](NC(=O)[C@H](CN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](N)C(=O)C(=O)NC(C)(C)C
• InChI: InChI=1S/C35H51ClN10O8/c1-18(47)25(43-31(51)24(17-38)42-29(49)21-10-8-19(9-11-21)20-12-14-22(36)15-13-20)32(52)45-28(40)34(54)41-23(7-5-6-16-37)30(50)44-27(39)26(48)33(53)46-35(2,3)4/h8-15,18,23-25,27-28,47H,5-7,16-17,37-40H2,1-4H3,(H,41,54)(H,42,49)(H,43,51)(H,44,50)(H,45,52)(H,46,53)/t18-,23+,24+,25+,27-,28-/m1/s1
• InChIKey: BLEIKYIMOSJBBQ-JZZBJACHSA-N
• XLogP: -2.17
• TPSA: 315.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• 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-(tert-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-(tert-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 144791318) is N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(tert-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-(tert-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-(tert-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 C[C@@H](O)[C@H](NC(=O)[C@H](CN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](N)C(=O)C(=O)NC(C)(C)C.

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-(tert-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 BLEIKYIMOSJBBQ-JZZBJACHSA-N. The full InChI is InChI=1S/C35H51ClN10O8/c1-18(47)25(43-31(51)24(17-38)42-29(49)21-10-8-19(9-11-21)20-12-14-22(36)15-13-20)32(52)45-28(40)34(54)41-23(7-5-6-16-37)30(50)44-27(39)26(48)33(53)46-35(2,3)4/h8-15,18,23-25,27-28,47H,5-7,16-17,37-40H2,1-4H3,(H,41,54)(H,42,49)(H,43,51)(H,44,50)(H,45,52)(H,46,53)/t18-,23+,24+,25+,27-,28-/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-(tert-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-(tert-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, 19 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-(tert-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 144791318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).