(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid

C16H23N5O6 — CID 130432435

IUPAC(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccncn1)C(=O)O
InChIInChI=1S/C16H23N5O6/c22-13(23)5-4-12(15(25)26)21-16(27)19-8-3-1-2-7-18-14(24)11-6-9-17-10-20-11/h6,9-10,12H,1-5,7-8H2,(H,18,24)(H,22,23)(H,25,26)(H2,19,21,27)/t12-/m0/s1
InChIKeyVYZUYZRHPZUFOW-LBPRGKRZSA-N
MW381.39 g/mol
LogP-0.01
Rot. Bonds12

About (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid (PubChem CID 130432435) has the molecular formula C16H23N5O6 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
PubChem CID130432435
Molecular FormulaC16H23N5O6
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccncn1)C(=O)O
InChIInChI=1S/C16H23N5O6/c22-13(23)5-4-12(15(25)26)21-16(27)19-8-3-1-2-7-18-14(24)11-6-9-17-10-20-11/h6,9-10,12H,1-5,7-8H2,(H,18,24)(H,22,23)(H,25,26)(H2,19,21,27)/t12-/m0/s1
InChIKeyVYZUYZRHPZUFOW-LBPRGKRZSA-N
XLogP-0.01
TPSA170.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[5-(pyridazine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid
CID 130432437
(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432468
(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 71143080
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[5-[[4-[(diaminomethylideneamino)methyl]-3-(131I)iodobenzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 154599883
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
CID 90695532
CID 90695532
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2S)-2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]pentanedioic acid
CID 104871763
N-propylpyrimidine-4-carboxamide
CID 89156251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid (CID 130432435) is (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccncn1)C(=O)O.
What is the InChIKey of (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
The InChIKey is VYZUYZRHPZUFOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O6/c22-13(23)5-4-12(15(25)26)21-16(27)19-8-3-1-2-7-18-14(24)11-6-9-17-10-20-11/h6,9-10,12H,1-5,7-8H2,(H,18,24)(H,22,23)(H,25,26)(H2,19,21,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid has a molecular weight of 381.39 g/mol, XLogP of -0.01, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 130432435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).