methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C30H56N10O10 — CID 58455940

About methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58455940) has the molecular formula C30H56N10O10 and a molecular weight of 716.84 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]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-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• PubChem CID: 58455940
• Molecular Formula: C30H56N10O10
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.42
• IUPAC Name: methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
• SMILES: CNC(CCCCNC(=O)CN(CC(=O)NCCCC(NC)C(N)=O)C(=O)CCNC(=O)[C@H](CCCCNC(=O)OC)NC(=O)OC)C(N)=O
• InChI: InChI=1S/C30H56N10O10/c1-33-20(26(31)44)10-5-7-14-35-23(41)18-40(19-24(42)36-16-9-12-21(34-2)27(32)45)25(43)13-17-37-28(46)22(39-30(48)50-4)11-6-8-15-38-29(47)49-3/h20-22,33-34H,5-19H2,1-4H3,(H2,31,44)(H2,32,45)(H,35,41)(H,36,42)(H,37,46)(H,38,47)(H,39,48)/t20?,21?,22-/m0/s1
• InChIKey: LLVCKVQPYXPITA-HRTMPFAESA-N
• XLogP: -3.10
• TPSA: 294.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]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-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58455940) is methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]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-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]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-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CNC(CCCCNC(=O)CN(CC(=O)NCCCC(NC)C(N)=O)C(=O)CCNC(=O)[C@H](CCCCNC(=O)OC)NC(=O)OC)C(N)=O.

What is the InChIKey of methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

The InChIKey is LLVCKVQPYXPITA-HRTMPFAESA-N. The full InChI is InChI=1S/C30H56N10O10/c1-33-20(26(31)44)10-5-7-14-35-23(41)18-40(19-24(42)36-16-9-12-21(34-2)27(32)45)25(43)13-17-37-28(46)22(39-30(48)50-4)11-6-8-15-38-29(47)49-3/h20-22,33-34H,5-19H2,1-4H3,(H2,31,44)(H2,32,45)(H,35,41)(H,36,42)(H,37,46)(H,38,47)(H,39,48)/t20?,21?,22-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?

methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 716.84 g/mol, XLogP of -3.10, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58455940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).