acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate

C23H45N5O6 — CID 143730819

IUPACacetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate
SMILESCC(N)=O.CCCCNC(=O)CN(CC(=O)NCCCC)C(=O)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O5.C2H5NO/c1-7-9-12-22-17(26)15-25(16-18(27)23-13-10-8-2)19(28)11-14-24(6)20(29)30-21(3,4)5;1-2(3)4/h7-16H2,1-6H3,(H,22,26)(H,23,27);1H3,(H2,3,4)
InChIKeyJMTLJVXVXUYNDE-UHFFFAOYSA-N
MW487.64 g/mol
LogP1.40
Rot. Bonds13

About acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate

acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate (PubChem CID 143730819) has the molecular formula C23H45N5O6 and a molecular weight of 487.64 g/mol. Its IUPAC name is acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

Compound Nameacetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate
PubChem CID143730819
Molecular FormulaC23H45N5O6
Molecular Weight487.64 g/mol
Exact Mass487.34
IUPAC Nameacetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate
SMILESCC(N)=O.CCCCNC(=O)CN(CC(=O)NCCCC)C(=O)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O5.C2H5NO/c1-7-9-12-22-17(26)15-25(16-18(27)23-13-10-8-2)19(28)11-14-24(6)20(29)30-21(3,4)5;1-2(3)4/h7-16H2,1-6H3,(H,22,26)(H,23,27);1H3,(H2,3,4)
InChIKeyJMTLJVXVXUYNDE-UHFFFAOYSA-N
XLogP1.40
TPSA151.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4,8-Tri-Boc-1,4,8,11-tetraazacyclotetradecane
CID 10940041
tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate
CID 11234632
(2-Tert-Butoxycarbonylamino-4-isobutyrylamino-butyl)-carbamic acid tert-butyl ester
CID 391104
tert-butyl N-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 398091
Tert-butyl 4-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 126821314
tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate
CID 10695217
Boc-Ala-Azi(Me)-Ala-NHMe
CID 12184431
Boc-bAla-Aib-bAla-NHMe
CID 101075921
Tert-butyl 4-oxo-1,5,9-triazacyclotridecane-1-carboxylate
CID 129986857
tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
CID 134971683
tert-butyl N-(4-aminobutyl)-N-[3-[3-(methylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
CID 134971764
Tritert-butyl 14,16-dioxo-1,4,7,10,13-pentazacyclohexadecane-4,7,10-tricarboxylate
CID 134972423

Frequently Asked Questions

What is the IUPAC name of acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate?
The IUPAC name of acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate (CID 143730819) is acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate.
What is the SMILES notation for acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate?
The canonical SMILES for acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate is CC(N)=O.CCCCNC(=O)CN(CC(=O)NCCCC)C(=O)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate?
The InChIKey is JMTLJVXVXUYNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O5.C2H5NO/c1-7-9-12-22-17(26)15-25(16-18(27)23-13-10-8-2)19(28)11-14-24(6)20(29)30-21(3,4)5;1-2(3)4/h7-16H2,1-6H3,(H,22,26)(H,23,27);1H3,(H2,3,4).
What are the key properties of acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate?
acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate has a molecular weight of 487.64 g/mol, XLogP of 1.40, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;tert-butyl N-[3-[bis[2-(butylamino)-2-oxoethyl]amino]-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 143730819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).