[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate

C23H41N7O5 — CID 135977428

IUPAC[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate
SMILESCCCCC[C@H](N)C(=O)O[C@@H](C)[C@H](OC(=O)[C@@H](N)CCCCN)[C@H]1CNc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C23H41N7O5/c1-3-4-5-8-16(25)21(32)34-13(2)18(35-22(33)17(26)9-6-7-10-24)14-11-15-19(28-12-14)29-23(27)30-20(15)31/h13-14,16-18H,3-12,24-26H2,1-2H3,(H4,27,28,29,30,31)/t13-,14+,16-,17-,18-/m0/s1
InChIKeyRBZGUYYHYKNQBP-YFUQURRKSA-N
MW495.63 g/mol
LogP0.14
Rot. Bonds14

About [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate

[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate (PubChem CID 135977428) has the molecular formula C23H41N7O5 and a molecular weight of 495.63 g/mol. Its IUPAC name is [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate.

Molecular Properties

Compound Name[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate
PubChem CID135977428
Molecular FormulaC23H41N7O5
Molecular Weight495.63 g/mol
Exact Mass495.32
IUPAC Name[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate
SMILESCCCCC[C@H](N)C(=O)O[C@@H](C)[C@H](OC(=O)[C@@H](N)CCCCN)[C@H]1CNc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C23H41N7O5/c1-3-4-5-8-16(25)21(32)34-13(2)18(35-22(33)17(26)9-6-7-10-24)14-11-15-19(28-12-14)29-23(27)30-20(15)31/h13-14,16-18H,3-12,24-26H2,1-2H3,(H4,27,28,29,30,31)/t13-,14+,16-,17-,18-/m0/s1
InChIKeyRBZGUYYHYKNQBP-YFUQURRKSA-N
XLogP0.14
TPSA214.46 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500495.63
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate with MolForge

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Related Compounds

(2S,5R)-5-amino-8-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-hydroxypropan-2-yl]oxy-2-methyl-4,8-dioxooctanoic acid
CID 135977422
2-amino-6-methyl-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135452518
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate
CID 135928958
2-methylpropyl 4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
CID 135444644
2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 170057866
diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate
CID 135506941
(6R)-2-amino-6-[2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 167287833
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
CID 173222742
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate?
The IUPAC name of [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate (CID 135977428) is [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate.
What is the SMILES notation for [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate?
The canonical SMILES for [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate is CCCCC[C@H](N)C(=O)O[C@@H](C)[C@H](OC(=O)[C@@H](N)CCCCN)[C@H]1CNc2nc(N)[nH]c(=O)c2C1.
What is the InChIKey of [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate?
The InChIKey is RBZGUYYHYKNQBP-YFUQURRKSA-N. The full InChI is InChI=1S/C23H41N7O5/c1-3-4-5-8-16(25)21(32)34-13(2)18(35-22(33)17(26)9-6-7-10-24)14-11-15-19(28-12-14)29-23(27)30-20(15)31/h13-14,16-18H,3-12,24-26H2,1-2H3,(H4,27,28,29,30,31)/t13-,14+,16-,17-,18-/m0/s1.
What are the key properties of [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate?
[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate has a molecular weight of 495.63 g/mol, XLogP of 0.14, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]-1-[(2S)-2,6-diaminohexanoyl]oxypropan-2-yl] (2S)-2-aminoheptanoate is sourced from PubChem (CID 135977428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).