methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C19H30N4O7 — CID 58771415

IUPACmethyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(=O)NC(C)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H30N4O7/c1-13(7-6-12-23-15(24)9-10-16(23)25)21-17(26)14(22-19(28)30-3)8-4-5-11-20-18(27)29-2/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,20,27)(H,21,26)(H,22,28)
InChIKeyHQHFDIDNQPESEP-UHFFFAOYSA-N
MW426.47 g/mol
LogP0.45
Rot. Bonds12

About methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58771415) has the molecular formula C19H30N4O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID58771415
Molecular FormulaC19H30N4O7
Molecular Weight426.47 g/mol
Exact Mass426.21
IUPAC Namemethyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCOC(=O)NCCCCC(NC(=O)OC)C(=O)NC(C)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H30N4O7/c1-13(7-6-12-23-15(24)9-10-16(23)25)21-17(26)14(22-19(28)30-3)8-4-5-11-20-18(27)29-2/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,20,27)(H,21,26)(H,22,28)
InChIKeyHQHFDIDNQPESEP-UHFFFAOYSA-N
XLogP0.45
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58771415) is methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is COC(=O)NCCCCC(NC(=O)OC)C(=O)NC(C)CCCN1C(=O)C=CC1=O.
What is the InChIKey of methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is HQHFDIDNQPESEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O7/c1-13(7-6-12-23-15(24)9-10-16(23)25)21-17(26)14(22-19(28)30-3)8-4-5-11-20-18(27)29-2/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,20,27)(H,21,26)(H,22,28).
What are the key properties of methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 426.47 g/mol, XLogP of 0.45, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[5-(2,5-dioxopyrrol-1-yl)pentan-2-ylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58771415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).