[(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate

C35H62N6O8 — CID 155228503

About [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate

[(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate (PubChem CID 155228503) has the molecular formula C35H62N6O8 and a molecular weight of 694.91 g/mol. Its IUPAC name is [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate.

Molecular Properties

• Compound Name: [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate
• PubChem CID: 155228503
• Molecular Formula: C35H62N6O8
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.46
• IUPAC Name: [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate
• SMILES: C=CCCCC[C@@H](OC(=O)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/C35H62N6O8/c1-8-9-10-14-17-28(49-29(43)20-38-32(45)22(4)24(6)42)23(5)35(48)41(7)27(18-21(2)3)33(46)40-30(25-15-12-11-13-16-25)34(47)39-26(19-36)31(37)44/h8,21-28,30,42H,1,9-20,36H2,2-7H3,(H2,37,44)(H,38,45)(H,39,47)(H,40,46)/t22-,23+,24-,26-,27-,28+,30-/m0/s1
• InChIKey: SQNWVHIIZZPPEL-GJTWLWGISA-N
• XLogP: 1.28
• TPSA: 223.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate?

The IUPAC name of [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate (CID 155228503) is [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate.

What is the SMILES notation for [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate?

The canonical SMILES for [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate is C=CCCCC[C@@H](OC(=O)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)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate?

The InChIKey is SQNWVHIIZZPPEL-GJTWLWGISA-N. The full InChI is InChI=1S/C35H62N6O8/c1-8-9-10-14-17-28(49-29(43)20-38-32(45)22(4)24(6)42)23(5)35(48)41(7)27(18-21(2)3)33(46)40-30(25-15-12-11-13-16-25)34(47)39-26(19-36)31(37)44/h8,21-28,30,42H,1,9-20,36H2,2-7H3,(H2,37,44)(H,38,45)(H,39,47)(H,40,46)/t22-,23+,24-,26-,27-,28+,30-/m0/s1.

What are the key properties of [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate?

[(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate has a molecular weight of 694.91 g/mol, XLogP of 1.28, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-1-[[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1,3-diamino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxonon-8-en-3-yl] 2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]acetate is sourced from PubChem (CID 155228503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).