[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

C34H49N5O10 — CID 165072089

IUPAC[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
SMILES[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCCC(=O)CCN2C(=O)CC(C)C2=O)C(C)C)cc1
InChIInChI=1S/C34H49N5O10/c1-22(2)31(38-29(43)13-17-48-16-5-7-27(41)12-15-39-30(44)18-23(3)33(39)46)28(42)19-25(6-4-14-36-34(35)47)32(45)37-26-10-8-24(9-11-26)20-49-21-40/h8-11,21-23,25,31H,4-7,12-20H2,1-3H3,(H,37,45)(H,38,43)(H3,35,36,47)/t23?,25-,31+/m1/s1/i21D
InChIKeySXYWNXRDFRKQDI-OJJTUWKZSA-N
MW688.80 g/mol
LogP2.00
Rot. Bonds23

About [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

[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 (PubChem CID 165072089) has the molecular formula C34H49N5O10 and a molecular weight of 688.80 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID165072089
Molecular FormulaC34H49N5O10
Molecular Weight688.80 g/mol
Exact Mass688.35
IUPAC Name[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
SMILES[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCCC(=O)CCN2C(=O)CC(C)C2=O)C(C)C)cc1
InChIInChI=1S/C34H49N5O10/c1-22(2)31(38-29(43)13-17-48-16-5-7-27(41)12-15-39-30(44)18-23(3)33(39)46)28(42)19-25(6-4-14-36-34(35)47)32(45)37-26-10-8-24(9-11-26)20-49-21-40/h8-11,21-23,25,31H,4-7,12-20H2,1-3H3,(H,37,45)(H,38,43)(H3,35,36,47)/t23?,25-,31+/m1/s1/i21D
InChIKeySXYWNXRDFRKQDI-OJJTUWKZSA-N
XLogP2.00
TPSA220.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.80
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 158299045
[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
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methyl deuterioformate
CID 147154379
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 177216836
[4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158056526
[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
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 160543460
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
CID 174007750
CID 174007750
[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
CID 158203203

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [2H]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCCC(=O)CCN2C(=O)CC(C)C2=O)C(C)C)cc1.
What is the InChIKey of [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?
The InChIKey is SXYWNXRDFRKQDI-OJJTUWKZSA-N. The full InChI is InChI=1S/C34H49N5O10/c1-22(2)31(38-29(43)13-17-48-16-5-7-27(41)12-15-39-30(44)18-23(3)33(39)46)28(42)19-25(6-4-14-36-34(35)47)32(45)37-26-10-8-24(9-11-26)20-49-21-40/h8-11,21-23,25,31H,4-7,12-20H2,1-3H3,(H,37,45)(H,38,43)(H3,35,36,47)/t23?,25-,31+/m1/s1/i21D.
What are the key properties of [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?
[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 has a molecular weight of 688.80 g/mol, XLogP of 2.00, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 165072089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).