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

C62H112N16O20 — CID 158005504

About methyl N-[(2S)-1-[[3-[bis[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-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 158005504) has the molecular formula C62H112N16O20 and a molecular weight of 1401.67 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[3-[bis[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-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• PubChem CID: 158005504
• Molecular Formula: C62H112N16O20
• Molecular Weight: 1401.67 g/mol
• Exact Mass: 1400.82
• IUPAC Name: methyl N-[(2S)-1-[[3-[bis[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)C(N)=O.COC(=O)NCCCC[C@H](NC(=O)OC)C(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C)C(N)=O
• InChI: InChI=1S/2C31H56N8O10/c2*1-21(27(32)43)11-5-8-15-34-24(40)19-39(20-25(41)35-16-9-6-12-22(2)28(33)44)26(42)14-18-36-29(45)23(38-31(47)49-4)13-7-10-17-37-30(46)48-3/h2*21-23H,5-20H2,1-4H3,(H2,32,43)(H2,33,44)(H,34,40)(H,35,41)(H,36,45)(H,37,46)(H,38,47)/t2*21?,22?,23-/m00/s1
• InChIKey: FEFYZNXEOJXHMK-DLAFNAKASA-N
• XLogP: -1.22
• TPSA: 540.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.67
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[3-[bis[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-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 158005504) is methyl N-[(2S)-1-[[3-[bis[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-[bis[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-[bis[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)C(N)=O.COC(=O)NCCCC[C@H](NC(=O)OC)C(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C)C(N)=O.

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

The InChIKey is FEFYZNXEOJXHMK-DLAFNAKASA-N. The full InChI is InChI=1S/2C31H56N8O10/c2*1-21(27(32)43)11-5-8-15-34-24(40)19-39(20-25(41)35-16-9-6-12-22(2)28(33)44)26(42)14-18-36-29(45)23(38-31(47)49-4)13-7-10-17-37-30(46)48-3/h2*21-23H,5-20H2,1-4H3,(H2,32,43)(H2,33,44)(H,34,40)(H,35,41)(H,36,45)(H,37,46)(H,38,47)/t2*21?,22?,23-/m00/s1.

What are the key properties of methyl N-[(2S)-1-[[3-[bis[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-[bis[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 1401.67 g/mol, XLogP of -1.22, 52 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[3-[bis[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 158005504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).