methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C29H41N7O11 — CID 23578059

IUPACmethyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)CC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C29H41N7O11/c1-46-28(44)32-12-4-3-7-20(34-29(45)47-2)27(43)33-19(17-21(37)30-13-5-15-35-23(39)8-9-24(35)40)18-22(38)31-14-6-16-36-25(41)10-11-26(36)42/h8-11,19-20H,3-7,12-18H2,1-2H3,(H,30,37)(H,31,38)(H,32,44)(H,33,43)(H,34,45)
InChIKeyOHNKRXLSGLJKKK-UHFFFAOYSA-N
MW663.69 g/mol
LogP-1.64
Rot. Bonds20

About methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 23578059) has the molecular formula C29H41N7O11 and a molecular weight of 663.69 g/mol. Its IUPAC name is methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID23578059
Molecular FormulaC29H41N7O11
Molecular Weight663.69 g/mol
Exact Mass663.29
IUPAC Namemethyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)CC(=O)NCCCN1C(=O)C=CC1=O
InChIInChI=1S/C29H41N7O11/c1-46-28(44)32-12-4-3-7-20(34-29(45)47-2)27(43)33-19(17-21(37)30-13-5-15-35-23(39)8-9-24(35)40)18-22(38)31-14-6-16-36-25(41)10-11-26(36)42/h8-11,19-20H,3-7,12-18H2,1-2H3,(H,30,37)(H,31,38)(H,32,44)(H,33,43)(H,34,45)
InChIKeyOHNKRXLSGLJKKK-UHFFFAOYSA-N
XLogP-1.64
TPSA238.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 23578059) is methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is COC(=O)NCCCCC(NC(=O)OC)C(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)CC(=O)NCCCN1C(=O)C=CC1=O.
What is the InChIKey of methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is OHNKRXLSGLJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O11/c1-46-28(44)32-12-4-3-7-20(34-29(45)47-2)27(43)33-19(17-21(37)30-13-5-15-35-23(39)8-9-24(35)40)18-22(38)31-14-6-16-36-25(41)10-11-26(36)42/h8-11,19-20H,3-7,12-18H2,1-2H3,(H,30,37)(H,31,38)(H,32,44)(H,33,43)(H,34,45).
What are the key properties of methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 663.69 g/mol, XLogP of -1.64, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 23578059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).