bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate

C16H28N6O8 — CID 174847898

IUPACbis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate
SMILESNC(=O)NCCC[C@@H](N)C(=O)OC(=O)CCC(=O)OC(=O)[C@H](N)CCCNC(N)=O
InChIInChI=1S/C16H28N6O8/c17-9(3-1-7-21-15(19)27)13(25)29-11(23)5-6-12(24)30-14(26)10(18)4-2-8-22-16(20)28/h9-10H,1-8,17-18H2,(H3,19,21,27)(H3,20,22,28)/t9-,10-/m1/s1
InChIKeyFBKZQSZYYHRKFK-NXEZZACHSA-N
MW432.43 g/mol
LogP-2.54
Rot. Bonds13

About bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate

bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate (PubChem CID 174847898) has the molecular formula C16H28N6O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate.

Molecular Properties

Compound Namebis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate
PubChem CID174847898
Molecular FormulaC16H28N6O8
Molecular Weight432.43 g/mol
Exact Mass432.20
IUPAC Namebis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate
SMILESNC(=O)NCCC[C@@H](N)C(=O)OC(=O)CCC(=O)OC(=O)[C@H](N)CCCNC(N)=O
InChIInChI=1S/C16H28N6O8/c17-9(3-1-7-21-15(19)27)13(25)29-11(23)5-6-12(24)30-14(26)10(18)4-2-8-22-16(20)28/h9-10H,1-8,17-18H2,(H3,19,21,27)(H3,20,22,28)/t9-,10-/m1/s1
InChIKeyFBKZQSZYYHRKFK-NXEZZACHSA-N
XLogP-2.54
TPSA249.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 5-2.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate
CID 174597733
potassium;[(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S)-2-amino-5-(carbamoylamino)pentanoate;hydride
CID 174823940
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
ethyl 2-amino-5-(carbamoylamino)pentanoate;hydrochloride
CID 74933713
phosphono (2S)-2-amino-5-(carbamoylamino)pentanoate
CID 175024515
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
(4-amino-5-oxohexyl)urea;ethane
CID 145237808
bis[(2S)-2-amino-4-hydroxybutanoyl] butanedioate
CID 91277760
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
(2S)-2-amino-N-(2-amino-2-oxoethyl)-5-(carbamoylamino)pentanamide
CID 18609889
(2S)-3-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxy-2-(methylamino)propanoic acid
CID 90823194

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate?
The IUPAC name of bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate (CID 174847898) is bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate.
What is the SMILES notation for bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate?
The canonical SMILES for bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate is NC(=O)NCCC[C@@H](N)C(=O)OC(=O)CCC(=O)OC(=O)[C@H](N)CCCNC(N)=O.
What is the InChIKey of bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate?
The InChIKey is FBKZQSZYYHRKFK-NXEZZACHSA-N. The full InChI is InChI=1S/C16H28N6O8/c17-9(3-1-7-21-15(19)27)13(25)29-11(23)5-6-12(24)30-14(26)10(18)4-2-8-22-16(20)28/h9-10H,1-8,17-18H2,(H3,19,21,27)(H3,20,22,28)/t9-,10-/m1/s1.
What are the key properties of bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate?
bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate has a molecular weight of 432.43 g/mol, XLogP of -2.54, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate is sourced from PubChem (CID 174847898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).