[(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate

C38H68N8O8 — CID 138478642

About [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate

[(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate (PubChem CID 138478642) has the molecular formula C38H68N8O8 and a molecular weight of 765.01 g/mol. Its IUPAC name is [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate.

Molecular Properties

• Compound Name: [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate
• PubChem CID: 138478642
• Molecular Formula: C38H68N8O8
• Molecular Weight: 765.01 g/mol
• Exact Mass: 764.52
• IUPAC Name: [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate
• SMILES: CCCCCC[C@H](OC(=O)CNC(=O)[C@@H](C)CNC(=O)C1CNC1)[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/C38H68N8O8/c1-7-8-9-13-16-30(54-31(47)22-43-34(49)24(4)19-42-35(50)27-20-41-21-27)25(5)38(53)46(6)29(17-23(2)3)36(51)45-32(26-14-11-10-12-15-26)37(52)44-28(18-39)33(40)48/h23-30,32,41H,7-22,39H2,1-6H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t24-,25+,28-,29-,30-,32-/m0/s1
• InChIKey: OKXTYWRHOQQMPZ-LRQVDLAOSA-N
• XLogP: 0.46
• TPSA: 244.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.01
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	7
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 [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate?

The IUPAC name of [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate (CID 138478642) is [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate.

What is the SMILES notation for [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate?

The canonical SMILES for [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate is CCCCCC[C@H](OC(=O)CNC(=O)[C@@H](C)CNC(=O)C1CNC1)[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,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate?

The InChIKey is OKXTYWRHOQQMPZ-LRQVDLAOSA-N. The full InChI is InChI=1S/C38H68N8O8/c1-7-8-9-13-16-30(54-31(47)22-43-34(49)24(4)19-42-35(50)27-20-41-21-27)25(5)38(53)46(6)29(17-23(2)3)36(51)45-32(26-14-11-10-12-15-26)37(52)44-28(18-39)33(40)48/h23-30,32,41H,7-22,39H2,1-6H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t24-,25+,28-,29-,30-,32-/m0/s1.

What are the key properties of [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate?

[(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate has a molecular weight of 765.01 g/mol, XLogP of 0.46, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-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-oxononan-3-yl] 2-[[(2S)-3-(azetidine-3-carbonylamino)-2-methylpropanoyl]amino]acetate is sourced from PubChem (CID 138478642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).