[3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate

C21H41N3O6 — CID 175449259

IUPAC[3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate
SMILESCCOC(CN(CC(C)CC)C(=O)C(CC(C)C)NC(=O)CCOC(N)=O)OCC
InChIInChI=1S/C21H41N3O6/c1-7-16(6)13-24(14-19(28-8-2)29-9-3)20(26)17(12-15(4)5)23-18(25)10-11-30-21(22)27/h15-17,19H,7-14H2,1-6H3,(H2,22,27)(H,23,25)
InChIKeyZSDUCOSZWONYHB-UHFFFAOYSA-N
MW431.57 g/mol
LogP2.28
Rot. Bonds16

About [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate

[3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate (PubChem CID 175449259) has the molecular formula C21H41N3O6 and a molecular weight of 431.57 g/mol. Its IUPAC name is [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate.

Molecular Properties

Compound Name[3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate
PubChem CID175449259
Molecular FormulaC21H41N3O6
Molecular Weight431.57 g/mol
Exact Mass431.30
IUPAC Name[3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate
SMILESCCOC(CN(CC(C)CC)C(=O)C(CC(C)C)NC(=O)CCOC(N)=O)OCC
InChIInChI=1S/C21H41N3O6/c1-7-16(6)13-24(14-19(28-8-2)29-9-3)20(26)17(12-15(4)5)23-18(25)10-11-30-21(22)27/h15-17,19H,7-14H2,1-6H3,(H2,22,27)(H,23,25)
InChIKeyZSDUCOSZWONYHB-UHFFFAOYSA-N
XLogP2.28
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
CID 175985142
2-amino-N-(2,2-diethoxyethyl)-4-methyl-N-(2-methylbutyl)pentanamide
CID 169005620
methyl N-[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 175713309
2-amino-N-(2,2-diethoxyethyl)-3-hydroxy-N-(2-methylbutyl)propanamide
CID 169005613
methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
CID 114875725
3-[[2-(carbamoylamino)-4-methylpentanoyl]-ethylamino]-2-methylpropanoic acid
CID 62825790
2-(4-aminobutanoylamino)-N,N,4-trimethylpentanamide
CID 43699929
(2R)-2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82012413
2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82010708
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
4,4-diethoxy-2-methylbutanamide
CID 90312844
2-[[2-(carbamoylamino)-4-methylpentanoyl]-propylamino]acetic acid
CID 61013419

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate?
The IUPAC name of [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate (CID 175449259) is [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate.
What is the SMILES notation for [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate?
The canonical SMILES for [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate is CCOC(CN(CC(C)CC)C(=O)C(CC(C)C)NC(=O)CCOC(N)=O)OCC.
What is the InChIKey of [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate?
The InChIKey is ZSDUCOSZWONYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O6/c1-7-16(6)13-24(14-19(28-8-2)29-9-3)20(26)17(12-15(4)5)23-18(25)10-11-30-21(22)27/h15-17,19H,7-14H2,1-6H3,(H2,22,27)(H,23,25).
What are the key properties of [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate?
[3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate has a molecular weight of 431.57 g/mol, XLogP of 2.28, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[2,2-diethoxyethyl(2-methylbutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] carbamate is sourced from PubChem (CID 175449259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).