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)

C60H108N12O28 — CID 158723521

IUPACtetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
SMILESCC(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.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.O=C=O.O=C=O
InChIInChI=1S/4C14H27N3O5.4CO2/c4*1-10(2)15-8-4-3-6-11(13(20)21)17-14(22)16-9-5-7-12(18)19;4*2-1-3/h4*10-11,15H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22);;;;/t4*11-;;;;/m1100..../s1
InChIKeyIKFDTFCCCQQVEI-PXUXQNMDSA-N
MW1445.58 g/mol
LogP0.75
Rot. Bonds48

About 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)

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) (PubChem CID 158723521) has the molecular formula C60H108N12O28 and a molecular weight of 1445.58 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Nametetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
PubChem CID158723521
Molecular FormulaC60H108N12O28
Molecular Weight1445.58 g/mol
Exact Mass1444.74
IUPAC Nametetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
SMILESCC(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.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.O=C=O.O=C=O
InChIInChI=1S/4C14H27N3O5.4CO2/c4*1-10(2)15-8-4-3-6-11(13(20)21)17-14(22)16-9-5-7-12(18)19;4*2-1-3/h4*10-11,15H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22);;;;/t4*11-;;;;/m1100..../s1
InChIKeyIKFDTFCCCQQVEI-PXUXQNMDSA-N
XLogP0.75
TPSA647.60 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.58
LogP ≤ 50.75
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Related Compounds

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
(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
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61157472
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is 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.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.O=C=O.O=C=O.
What is the InChIKey of 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)?
The InChIKey is IKFDTFCCCQQVEI-PXUXQNMDSA-N. The full InChI is InChI=1S/4C14H27N3O5.4CO2/c4*1-10(2)15-8-4-3-6-11(13(20)21)17-14(22)16-9-5-7-12(18)19;4*2-1-3/h4*10-11,15H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22);;;;/t4*11-;;;;/m1100..../s1.
What are the key properties of 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)?
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) has a molecular weight of 1445.58 g/mol, XLogP of 0.75, 48 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158723521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).