(2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate

C30H50N6O14 — CID 160808302

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NCC=O.CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25N3O8.C14H25N3O6/c1-3-25-15(23)17-10-6-5-7-11(18-16(24)26-4-2)14(22)27-19-12(20)8-9-13(19)21;1-3-22-13(20)16-8-6-5-7-11(12(19)15-9-10-18)17-14(21)23-4-2/h11H,3-10H2,1-2H3,(H,17,23)(H,18,24);10-11H,3-9H2,1-2H3,(H,15,19)(H,16,20)(H,17,21)
InChIKeySDZGNRNFSYGULT-UHFFFAOYSA-N
MW718.76 g/mol
LogP0.96
Rot. Bonds21

About (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate

(2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate (PubChem CID 160808302) has the molecular formula C30H50N6O14 and a molecular weight of 718.76 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate
PubChem CID160808302
Molecular FormulaC30H50N6O14
Molecular Weight718.76 g/mol
Exact Mass718.34
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NCC=O.CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25N3O8.C14H25N3O6/c1-3-25-15(23)17-10-6-5-7-11(18-16(24)26-4-2)14(22)27-19-12(20)8-9-13(19)21;1-3-22-13(20)16-8-6-5-7-11(12(19)15-9-10-18)17-14(21)23-4-2/h11H,3-10H2,1-2H3,(H,17,23)(H,18,24);10-11H,3-9H2,1-2H3,(H,15,19)(H,16,20)(H,17,21)
InChIKeySDZGNRNFSYGULT-UHFFFAOYSA-N
XLogP0.96
TPSA263.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-(ethoxycarbonylamino)-6-(propanoylamino)hexanoate
CID 88950084
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(2,5-dioxopyrrolidin-1-yl) (2S)-6-[(N'-methylcarbamimidoyl)amino]-2-(propanoylamino)hexanoate
CID 139424652
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2-azanidylcyclohexyl)azanide;1,2-dicarboxyethyl-[2-[[2-(ethoxycarbonylamino)-6-(methoxycarbonylamino)hexanoyl]amino]acetyl]azanide;(2,5-dioxopyrrolidin-1-yl) 2-(ethoxycarbonylamino)-6-(methoxycarbonylamino)hexanoate;hydrazine;methanamine;methane;methyl N-[5-(ethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate;platinum
CID 160824160
ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial
CID 90701699
ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58841250
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoate
CID 58668212
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
methylamino 2,6-bis(ethoxycarbonylamino)hexanoate
CID 121420951
ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58340977

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate (CID 160808302) is (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate is CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NCC=O.CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate?
The InChIKey is SDZGNRNFSYGULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O8.C14H25N3O6/c1-3-25-15(23)17-10-6-5-7-11(18-16(24)26-4-2)14(22)27-19-12(20)8-9-13(19)21;1-3-22-13(20)16-8-6-5-7-11(12(19)15-9-10-18)17-14(21)23-4-2/h11H,3-10H2,1-2H3,(H,17,23)(H,18,24);10-11H,3-9H2,1-2H3,(H,15,19)(H,16,20)(H,17,21).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate?
(2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate has a molecular weight of 718.76 g/mol, XLogP of 0.96, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 160808302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).