bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate

C17H28N6O9 — CID 174597733

IUPACbis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate
SMILESNC(=O)NCCC[C@H](N)C(=O)OC(=O)CCC(=O)C(=O)OC(=O)[C@@H](N)CCCNC(N)=O
InChIInChI=1S/C17H28N6O9/c18-9(3-1-7-22-16(20)29)13(26)31-12(25)6-5-11(24)15(28)32-14(27)10(19)4-2-8-23-17(21)30/h9-10H,1-8,18-19H2,(H3,20,22,29)(H3,21,23,30)/t9-,10-/m0/s1
InChIKeyUZAKDZYRMATKSL-UWVGGRQHSA-N
MW460.44 g/mol
LogP-2.97
Rot. Bonds14

About bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate

bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate (PubChem CID 174597733) has the molecular formula C17H28N6O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate.

Molecular Properties

Compound Namebis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate
PubChem CID174597733
Molecular FormulaC17H28N6O9
Molecular Weight460.44 g/mol
Exact Mass460.19
IUPAC Namebis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate
SMILESNC(=O)NCCC[C@H](N)C(=O)OC(=O)CCC(=O)C(=O)OC(=O)[C@@H](N)CCCNC(N)=O
InChIInChI=1S/C17H28N6O9/c18-9(3-1-7-22-16(20)29)13(26)31-12(25)6-5-11(24)15(28)32-14(27)10(19)4-2-8-23-17(21)30/h9-10H,1-8,18-19H2,(H3,20,22,29)(H3,21,23,30)/t9-,10-/m0/s1
InChIKeyUZAKDZYRMATKSL-UWVGGRQHSA-N
XLogP-2.97
TPSA266.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.44
LogP ≤ 5-2.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-2-amino-5-(carbamoylamino)pentanoyl] butanedioate
CID 174847898
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
bis[(2S)-2,6-diaminohexanoyl] 3,4-dioxoheptanedioate
CID 123467856
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

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate?
The IUPAC name of bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate (CID 174597733) is bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate.
What is the SMILES notation for bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate?
The canonical SMILES for bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate is NC(=O)NCCC[C@H](N)C(=O)OC(=O)CCC(=O)C(=O)OC(=O)[C@@H](N)CCCNC(N)=O.
What is the InChIKey of bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate?
The InChIKey is UZAKDZYRMATKSL-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H28N6O9/c18-9(3-1-7-22-16(20)29)13(26)31-12(25)6-5-11(24)15(28)32-14(27)10(19)4-2-8-23-17(21)30/h9-10H,1-8,18-19H2,(H3,20,22,29)(H3,21,23,30)/t9-,10-/m0/s1.
What are the key properties of bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate?
bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate has a molecular weight of 460.44 g/mol, XLogP of -2.97, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-amino-5-(carbamoylamino)pentanoyl] 2-oxopentanedioate is sourced from PubChem (CID 174597733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).