4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C25H42N4O8 — CID 76761337

IUPAC4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)OC1C=C(C(=O)O)CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1NC(C)=O
InChIInChI=1S/C25H42N4O8/c1-10-16(11-2)35-18-13-15(20(31)32)12-17(19(18)26-14(3)30)27-21(28-22(33)36-24(4,5)6)29-23(34)37-25(7,8)9/h13,16-19H,10-12H2,1-9H3,(H,26,30)(H,31,32)(H2,27,28,29,33,34)
InChIKeyKBTNGZWAIBBLKM-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.25
Rot. Bonds7

About 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 76761337) has the molecular formula C25H42N4O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID76761337
Molecular FormulaC25H42N4O8
Molecular Weight526.63 g/mol
Exact Mass526.30
IUPAC Name4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)OC1C=C(C(=O)O)CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1NC(C)=O
InChIInChI=1S/C25H42N4O8/c1-10-16(11-2)35-18-13-15(20(31)32)12-17(19(18)26-14(3)30)27-21(28-22(33)36-24(4,5)6)29-23(34)37-25(7,8)9/h13,16-19H,10-12H2,1-9H3,(H,26,30)(H,31,32)(H2,27,28,29,33,34)
InChIKeyKBTNGZWAIBBLKM-UHFFFAOYSA-N
XLogP3.25
TPSA164.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R,5S)-4-acetamido-5-[[(ethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 141448834
octadecanoyloxymethyl (3R,4R,5S)-4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175204079
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
methyl (3R,4R,5S)-4-acetamido-5-[[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-propoxycyclohexene-1-carboxylate
CID 66863152
tert-butyl N-[(1S,5R,6R)-6-acetamido-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 68785848
5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 10646105
ethyl (3R,4R,5S)-4-acetamido-5-[[amino-(cyanoamino)methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 87183061
(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 90671618
[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium
CID 159616591

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 76761337) is 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)OC1C=C(C(=O)O)CC(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1NC(C)=O.
What is the InChIKey of 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is KBTNGZWAIBBLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O8/c1-10-16(11-2)35-18-13-15(20(31)32)12-17(19(18)26-14(3)30)27-21(28-22(33)36-24(4,5)6)29-23(34)37-25(7,8)9/h13,16-19H,10-12H2,1-9H3,(H,26,30)(H,31,32)(H2,27,28,29,33,34).
What are the key properties of 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 526.63 g/mol, XLogP of 3.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 76761337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).