[4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid

C31H63N5O10 — CID 163887579

IUPAC[4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid
SMILESCCC(C)C(C)NC(=O)O.CCC(C)C(CC)C(C)NC(=O)O.CCC(C)C(NC(=O)O)C(NC(=O)O)C(CC)C(C)NC(=O)O
InChIInChI=1S/C14H27N3O6.C10H21NO2.C7H15NO2/c1-5-7(3)10(16-13(20)21)11(17-14(22)23)9(6-2)8(4)15-12(18)19;1-5-7(3)9(6-2)8(4)11-10(12)13;1-4-5(2)6(3)8-7(9)10/h7-11,15-17H,5-6H2,1-4H3,(H,18,19)(H,20,21)(H,22,23);7-9,11H,5-6H2,1-4H3,(H,12,13);5-6,8H,4H2,1-3H3,(H,9,10)
InChIKeyPYSZKQMXKUPPOV-UHFFFAOYSA-N
MW665.87 g/mol
LogP6.39
Rot. Bonds17

About [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid

[4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid (PubChem CID 163887579) has the molecular formula C31H63N5O10 and a molecular weight of 665.87 g/mol. Its IUPAC name is [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid.

Molecular Properties

Compound Name[4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid
PubChem CID163887579
Molecular FormulaC31H63N5O10
Molecular Weight665.87 g/mol
Exact Mass665.46
IUPAC Name[4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid
SMILESCCC(C)C(C)NC(=O)O.CCC(C)C(CC)C(C)NC(=O)O.CCC(C)C(NC(=O)O)C(NC(=O)O)C(CC)C(C)NC(=O)O
InChIInChI=1S/C14H27N3O6.C10H21NO2.C7H15NO2/c1-5-7(3)10(16-13(20)21)11(17-14(22)23)9(6-2)8(4)15-12(18)19;1-5-7(3)9(6-2)8(4)11-10(12)13;1-4-5(2)6(3)8-7(9)10/h7-11,15-17H,5-6H2,1-4H3,(H,18,19)(H,20,21)(H,22,23);7-9,11H,5-6H2,1-4H3,(H,12,13);5-6,8H,4H2,1-3H3,(H,9,10)
InChIKeyPYSZKQMXKUPPOV-UHFFFAOYSA-N
XLogP6.39
TPSA246.65 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.87
LogP ≤ 56.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 105

Analyze [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-3-methylpentan-2-yl]propanamide
CID 145216410
N-(3-methylpentan-2-yl)prop-2-ynamide
CID 126988457
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
1-(3-methylpentan-2-yl)-3-propan-2-ylurea
CID 115591147
(1-hydroxy-3-methylpentan-2-yl)carbamic acid
CID 22242867
2-methoxy-N-(3-methylpentan-2-yl)propanamide
CID 115591162
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
3-ethyl-N,4-dimethylhexan-2-amine
CID 163950897
(3-methyl-1-oxopentan-2-yl)carbamic acid
CID 22368838
N-(3-methylpentan-2-yl)azepane-1-carboxamide
CID 115591353
2-(3-methylpentan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61463679
(2R)-4-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 78976356

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid?
The IUPAC name of [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid (CID 163887579) is [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid.
What is the SMILES notation for [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid?
The canonical SMILES for [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid is CCC(C)C(C)NC(=O)O.CCC(C)C(CC)C(C)NC(=O)O.CCC(C)C(NC(=O)O)C(NC(=O)O)C(CC)C(C)NC(=O)O.
What is the InChIKey of [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid?
The InChIKey is PYSZKQMXKUPPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O6.C10H21NO2.C7H15NO2/c1-5-7(3)10(16-13(20)21)11(17-14(22)23)9(6-2)8(4)15-12(18)19;1-5-7(3)9(6-2)8(4)11-10(12)13;1-4-5(2)6(3)8-7(9)10/h7-11,15-17H,5-6H2,1-4H3,(H,18,19)(H,20,21)(H,22,23);7-9,11H,5-6H2,1-4H3,(H,12,13);5-6,8H,4H2,1-3H3,(H,9,10).
What are the key properties of [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid?
[4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid has a molecular weight of 665.87 g/mol, XLogP of 6.39, 17 rotatable bonds, 10 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(carboxyamino)-3-ethyl-6-methyloctan-2-yl]carbamic acid;(3-ethyl-4-methylhexan-2-yl)carbamic acid;3-methylpentan-2-ylcarbamic acid is sourced from PubChem (CID 163887579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).