(2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide

C36H68N6O7 — CID 138478973

About (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide

(2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide (PubChem CID 138478973) has the molecular formula C36H68N6O7 and a molecular weight of 696.97 g/mol. Its IUPAC name is (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide
• PubChem CID: 138478973
• Molecular Formula: C36H68N6O7
• Molecular Weight: 696.97 g/mol
• Exact Mass: 696.51
• IUPAC Name: (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide
• SMILES: CCCCCC[C@@H](O[C@@H](C)CNC(=O)[C@@H](C)[C@H](C)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(N)=O)C1CCCCC1
• InChI: InChI=1S/C36H68N6O7/c1-9-10-11-15-18-30(49-23(4)21-39-33(45)24(5)26(7)43)25(6)36(48)42(8)29(19-22(2)3)34(46)41-31(27-16-13-12-14-17-27)35(47)40-28(20-37)32(38)44/h22-31,43H,9-21,37H2,1-8H3,(H2,38,44)(H,39,45)(H,40,47)(H,41,46)/t23-,24-,25+,26-,28-,29-,30+,31-/m0/s1
• InChIKey: UZGUYXMJZANBKM-LILYZEJDSA-N
• XLogP: 2.37
• TPSA: 206.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.97
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide?

The IUPAC name of (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide (CID 138478973) is (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide.

What is the SMILES notation for (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide?

The canonical SMILES for (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide is CCCCCC[C@@H](O[C@@H](C)CNC(=O)[C@@H](C)[C@H](C)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(N)=O)C1CCCCC1.

What is the InChIKey of (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide?

The InChIKey is UZGUYXMJZANBKM-LILYZEJDSA-N. The full InChI is InChI=1S/C36H68N6O7/c1-9-10-11-15-18-30(49-23(4)21-39-33(45)24(5)26(7)43)25(6)36(48)42(8)29(19-22(2)3)34(46)41-31(27-16-13-12-14-17-27)35(47)40-28(20-37)32(38)44/h22-31,43H,9-21,37H2,1-8H3,(H2,38,44)(H,39,45)(H,40,47)(H,41,46)/t23-,24-,25+,26-,28-,29-,30+,31-/m0/s1.

What are the key properties of (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide?

(2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide has a molecular weight of 696.97 g/mol, XLogP of 2.37, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-[(2S)-1-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propan-2-yl]oxy-N,2-dimethylnonanamide is sourced from PubChem (CID 138478973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).