[(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate

C35H63N5O9 — CID 155228365

About [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate

[(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate (PubChem CID 155228365) has the molecular formula C35H63N5O9 and a molecular weight of 697.92 g/mol. Its IUPAC name is [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate
• PubChem CID: 155228365
• Molecular Formula: C35H63N5O9
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.46
• IUPAC Name: [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate
• SMILES: CCCCCC[C@@H](OC(=O)[C@@H](C)NC(=O)[C@@H](C)[C@H](C)O)[C@@H](C)C(=O)N(C)[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)C1CCCCC1
• InChI: InChI=1S/C35H63N5O9/c1-8-10-11-15-19-28(49-35(48)23(5)37-31(44)21(3)24(6)42)22(4)34(47)40(7)27(16-9-2)32(45)39-29(25-17-13-12-14-18-25)33(46)38-26(20-41)30(36)43/h21-29,41-42H,8-20H2,1-7H3,(H2,36,43)(H,37,44)(H,38,46)(H,39,45)/t21-,22+,23+,24-,26-,27-,28+,29-/m0/s1
• InChIKey: BPHXIQVWYLSVPC-ABRGOZTGSA-N
• XLogP: 1.68
• TPSA: 217.46 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	697.92
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	6
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)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate?

The IUPAC name of [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate (CID 155228365) is [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate.

What is the SMILES notation for [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate?

The canonical SMILES for [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate is CCCCCC[C@@H](OC(=O)[C@@H](C)NC(=O)[C@@H](C)[C@H](C)O)[C@@H](C)C(=O)N(C)[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)C1CCCCC1.

What is the InChIKey of [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate?

The InChIKey is BPHXIQVWYLSVPC-ABRGOZTGSA-N. The full InChI is InChI=1S/C35H63N5O9/c1-8-10-11-15-19-28(49-35(48)23(5)37-31(44)21(3)24(6)42)22(4)34(47)40(7)27(16-9-2)32(45)39-29(25-17-13-12-14-18-25)33(46)38-26(20-41)30(36)43/h21-29,41-42H,8-20H2,1-7H3,(H2,36,43)(H,37,44)(H,38,46)(H,39,45)/t21-,22+,23+,24-,26-,27-,28+,29-/m0/s1.

What are the key properties of [(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate?

[(2R,3R)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate has a molecular weight of 697.92 g/mol, XLogP of 1.68, 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)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopentan-2-yl]-methylamino]-2-methyl-1-oxononan-3-yl] (2R)-2-[[(2S,3S)-3-hydroxy-2-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 155228365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).