(2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide

C35H53N7O8 — CID 73351561

About (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide

(2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide (PubChem CID 73351561) has the molecular formula C35H53N7O8 and a molecular weight of 699.85 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide
• PubChem CID: 73351561
• Molecular Formula: C35H53N7O8
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.40
• IUPAC Name: (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide
• SMILES: COc1ccc(CNCCC[C@H](NCc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)cc1
• InChI: InChI=1S/C35H53N7O8/c1-21(2)29(34(48)42-30(22(3)43)32(36)46)41-35(49)31(23(4)44)40-28(45)20-39-33(47)27(38-19-24-10-7-6-8-11-24)12-9-17-37-18-25-13-15-26(50-5)16-14-25/h6-8,10-11,13-16,21-23,27,29-31,37-38,43-44H,9,12,17-20H2,1-5H3,(H2,36,46)(H,39,47)(H,40,45)(H,41,49)(H,42,48)/t22-,23-,27+,29+,30+,31+/m1/s1
• InChIKey: BSDQBNMDJUWYTK-VGYJGIBYSA-N
• XLogP: -0.80
• TPSA: 233.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide?

The IUPAC name of (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide (CID 73351561) is (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide.

What is the SMILES notation for (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide?

The canonical SMILES for (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide is COc1ccc(CNCCC[C@H](NCc2ccccc2)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)cc1.

What is the InChIKey of (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide?

The InChIKey is BSDQBNMDJUWYTK-VGYJGIBYSA-N. The full InChI is InChI=1S/C35H53N7O8/c1-21(2)29(34(48)42-30(22(3)43)32(36)46)41-35(49)31(23(4)44)40-28(45)20-39-33(47)27(38-19-24-10-7-6-8-11-24)12-9-17-37-18-25-13-15-26(50-5)16-14-25/h6-8,10-11,13-16,21-23,27,29-31,37-38,43-44H,9,12,17-20H2,1-5H3,(H2,36,46)(H,39,47)(H,40,45)(H,41,49)(H,42,48)/t22-,23-,27+,29+,30+,31+/m1/s1.

What are the key properties of (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide?

(2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide has a molecular weight of 699.85 g/mol, XLogP of -0.80, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]-2-(benzylamino)-5-[(4-methoxyphenyl)methylamino]pentanamide is sourced from PubChem (CID 73351561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).