bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane

C32H62N6O14 — CID 161121037

IUPACbis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane
SMILESC.C.CC(C)NCCCC[C@@H](NC(=O)NCCCC(=O)O)C(=O)O.CC(C)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O.O=C=O.O=C=O
InChIInChI=1S/2C14H27N3O5.2CO2.2CH4/c2*1-10(2)15-8-4-3-6-11(13(20)21)17-14(22)16-9-5-7-12(18)19;2*2-1-3;;/h2*10-11,15H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22);;;2*1H4/t2*11-;;;;/m10..../s1
InChIKeyUKYJZEZEJQXLLQ-LNMGAAKWSA-N
MW754.88 g/mol
LogP1.65
Rot. Bonds24

About bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane

bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane (PubChem CID 161121037) has the molecular formula C32H62N6O14 and a molecular weight of 754.88 g/mol. Its IUPAC name is bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane.

Molecular Properties

Compound Namebis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane
PubChem CID161121037
Molecular FormulaC32H62N6O14
Molecular Weight754.88 g/mol
Exact Mass754.43
IUPAC Namebis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane
SMILESC.C.CC(C)NCCCC[C@@H](NC(=O)NCCCC(=O)O)C(=O)O.CC(C)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O.O=C=O.O=C=O
InChIInChI=1S/2C14H27N3O5.2CO2.2CH4/c2*1-10(2)15-8-4-3-6-11(13(20)21)17-14(22)16-9-5-7-12(18)19;2*2-1-3;;/h2*10-11,15H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22);;;2*1H4/t2*11-;;;;/m10..../s1
InChIKeyUKYJZEZEJQXLLQ-LNMGAAKWSA-N
XLogP1.65
TPSA323.80 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 51.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane with MolForge

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Related Compounds

tetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
CID 158723521
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
CID 157420455
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
CID 61160968
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61157472
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane?
The IUPAC name of bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane (CID 161121037) is bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane.
What is the SMILES notation for bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane?
The canonical SMILES for bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane is C.C.CC(C)NCCCC[C@@H](NC(=O)NCCCC(=O)O)C(=O)O.CC(C)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane?
The InChIKey is UKYJZEZEJQXLLQ-LNMGAAKWSA-N. The full InChI is InChI=1S/2C14H27N3O5.2CO2.2CH4/c2*1-10(2)15-8-4-3-6-11(13(20)21)17-14(22)16-9-5-7-12(18)19;2*2-1-3;;/h2*10-11,15H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22);;;2*1H4/t2*11-;;;;/m10..../s1.
What are the key properties of bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane?
bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane has a molecular weight of 754.88 g/mol, XLogP of 1.65, 24 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane is sourced from PubChem (CID 161121037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).