(2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide

C37H68N6O8 — CID 167027574

About (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide

(2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide (PubChem CID 167027574) has the molecular formula C37H68N6O8 and a molecular weight of 724.98 g/mol. Its IUPAC name is (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide
• PubChem CID: 167027574
• Molecular Formula: C37H68N6O8
• Molecular Weight: 724.98 g/mol
• Exact Mass: 724.51
• IUPAC Name: (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide
• SMILES: CCCCCCCCCC[C@@H](O)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CCO)C(=O)NC1CC1=O)[C@H](C)CC
• InChI: InChI=1S/C37H68N6O8/c1-8-10-11-12-13-14-15-16-17-30(45)25(6)37(51)43(7)29(20-23(3)4)35(49)42-32(24(5)9-2)36(50)41-28(22-38)34(48)39-26(18-19-44)33(47)40-27-21-31(27)46/h23-30,32,44-45H,8-22,38H2,1-7H3,(H,39,48)(H,40,47)(H,41,50)(H,42,49)/t24-,25-,26+,27?,28+,29+,30-,32+/m1/s1
• InChIKey: ZTWNSIGJIPIKQB-GZRQYTCVSA-N
• XLogP: 1.69
• TPSA: 220.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.98
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide?

The IUPAC name of (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide (CID 167027574) is (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide.

What is the SMILES notation for (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide?

The canonical SMILES for (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide is CCCCCCCCCC[C@@H](O)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CCO)C(=O)NC1CC1=O)[C@H](C)CC.

What is the InChIKey of (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide?

The InChIKey is ZTWNSIGJIPIKQB-GZRQYTCVSA-N. The full InChI is InChI=1S/C37H68N6O8/c1-8-10-11-12-13-14-15-16-17-30(45)25(6)37(51)43(7)29(20-23(3)4)35(49)42-32(24(5)9-2)36(50)41-28(22-38)34(48)39-26(18-19-44)33(47)40-27-21-31(27)46/h23-30,32,44-45H,8-22,38H2,1-7H3,(H,39,48)(H,40,47)(H,41,50)(H,42,49)/t24-,25-,26+,27?,28+,29+,30-,32+/m1/s1.

What are the key properties of (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide?

(2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide has a molecular weight of 724.98 g/mol, XLogP of 1.69, 27 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-4-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N,2-dimethyltridecanamide is sourced from PubChem (CID 167027574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).