[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione

C40H58N6O11 — CID 161419808

IUPAC[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione
SMILES[2H]C(=O)CCCCCN1C(=O)CCC1=O.[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1
InChIInChI=1S/C30H43N5O8.C10H15NO3/c1-20(2)28(34-25(38)8-4-3-5-16-35-26(39)13-14-27(35)40)24(37)17-22(7-6-15-32-30(31)42)29(41)33-23-11-9-21(10-12-23)18-43-19-36;12-8-4-2-1-3-7-11-9(13)5-6-10(11)14/h9-12,19-20,22,28H,3-8,13-18H2,1-2H3,(H,33,41)(H,34,38)(H3,31,32,42);8H,1-7H2/t22-,28+;/m1./s1/i19D;8D
InChIKeyVWOPQYAVDUWQHG-MMGBSEJPSA-N
MW800.95 g/mol
LogP3.07
Rot. Bonds25

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione (PubChem CID 161419808) has the molecular formula C40H58N6O11 and a molecular weight of 800.95 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione
PubChem CID161419808
Molecular FormulaC40H58N6O11
Molecular Weight800.95 g/mol
Exact Mass800.43
IUPAC Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione
SMILES[2H]C(=O)CCCCCN1C(=O)CCC1=O.[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1
InChIInChI=1S/C30H43N5O8.C10H15NO3/c1-20(2)28(34-25(38)8-4-3-5-16-35-26(39)13-14-27(35)40)24(37)17-22(7-6-15-32-30(31)42)29(41)33-23-11-9-21(10-12-23)18-43-19-36;12-8-4-2-1-3-7-11-9(13)5-6-10(11)14/h9-12,19-20,22,28H,3-8,13-18H2,1-2H3,(H,33,41)(H,34,38)(H3,31,32,42);8H,1-7H2/t22-,28+;/m1./s1/i19D;8D
InChIKeyVWOPQYAVDUWQHG-MMGBSEJPSA-N
XLogP3.07
TPSA248.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.95
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methyl deuterioformate
CID 147154379
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate
CID 165072089
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576
[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907315
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-oxopentyl)carbamate
CID 160694947
N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2,8-dimethyl-4,7-dioxononan-3-yl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158806489
[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907316
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide
CID 157065285
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione?
The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione (CID 161419808) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione.
What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione?
The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione is [2H]C(=O)CCCCCN1C(=O)CCC1=O.[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1.
What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione?
The InChIKey is VWOPQYAVDUWQHG-MMGBSEJPSA-N. The full InChI is InChI=1S/C30H43N5O8.C10H15NO3/c1-20(2)28(34-25(38)8-4-3-5-16-35-26(39)13-14-27(35)40)24(37)17-22(7-6-15-32-30(31)42)29(41)33-23-11-9-21(10-12-23)18-43-19-36;12-8-4-2-1-3-7-11-9(13)5-6-10(11)14/h9-12,19-20,22,28H,3-8,13-18H2,1-2H3,(H,33,41)(H,34,38)(H3,31,32,42);8H,1-7H2/t22-,28+;/m1./s1/i19D;8D.
What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione?
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione has a molecular weight of 800.95 g/mol, XLogP of 3.07, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 161419808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).