methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C33H58N8O10 — CID 89460183

About methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 89460183) has the molecular formula C33H58N8O10 and a molecular weight of 726.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• PubChem CID: 89460183
• Molecular Formula: C33H58N8O10
• Molecular Weight: 726.87 g/mol
• Exact Mass: 726.43
• IUPAC Name: methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• SMILES: COC(=O)NCCCC[C@H](NC(=O)OC)C(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C(N)=O)C1CC1
• InChI: InChI=1S/C33H58N8O10/c1-22(29(34)45)10-4-7-16-36-26(42)20-41(21-27(43)37-17-8-5-11-24(30(35)46)23-13-14-23)28(44)15-19-38-31(47)25(40-33(49)51-3)12-6-9-18-39-32(48)50-2/h22-25H,4-21H2,1-3H3,(H2,34,45)(H2,35,46)(H,36,42)(H,37,43)(H,38,47)(H,39,48)(H,40,49)/t22?,24?,25-/m0/s1
• InChIKey: URPGOCYJHILLRY-DWJCEPTDSA-N
• XLogP: -0.22
• TPSA: 270.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.87
LogP ≤ 5	-0.22
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 methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 89460183) is methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is COC(=O)NCCCC[C@H](NC(=O)OC)C(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C(N)=O)C1CC1.

What is the InChIKey of methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The InChIKey is URPGOCYJHILLRY-DWJCEPTDSA-N. The full InChI is InChI=1S/C33H58N8O10/c1-22(29(34)45)10-4-7-16-36-26(42)20-41(21-27(43)37-17-8-5-11-24(30(35)46)23-13-14-23)28(44)15-19-38-31(47)25(40-33(49)51-3)12-6-9-18-39-32(48)50-2/h22-25H,4-21H2,1-3H3,(H2,34,45)(H2,35,46)(H,36,42)(H,37,43)(H,38,47)(H,39,48)(H,40,49)/t22?,24?,25-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 726.87 g/mol, XLogP of -0.22, 27 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 89460183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).