(2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid

C21H22N6O5 — CID 139889472

IUPAC(2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)CCC2c1cc2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2[nH]1
InChIInChI=1S/C21H22N6O5/c22-18-17-11(2-4-13(17)26-21(23)27-18)15-8-10-7-9(1-3-12(10)24-15)19(30)25-14(20(31)32)5-6-16(28)29/h1,3,7-8,11,14,24H,2,4-6H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t11?,14-/m0/s1
InChIKeyLIDPHOZNWMZANV-IAXJKZSUSA-N
MW438.44 g/mol
LogP1.25
Rot. Bonds7

About (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid

(2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid (PubChem CID 139889472) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid
PubChem CID139889472
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name(2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)CCC2c1cc2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2[nH]1
InChIInChI=1S/C21H22N6O5/c22-18-17-11(2-4-13(17)26-21(23)27-18)15-8-10-7-9(1-3-12(10)24-15)19(30)25-14(20(31)32)5-6-16(28)29/h1,3,7-8,11,14,24H,2,4-6H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t11?,14-/m0/s1
InChIKeyLIDPHOZNWMZANV-IAXJKZSUSA-N
XLogP1.25
TPSA197.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 118987407
(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849022
(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid
CID 54495811
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid
CID 135500679
(2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
CID 13478339
(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid
CID 67756179
(2S)-2-[[4-[(6aR)-3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid
CID 135509115
(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
CID 13478342
2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid
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CID 99966260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid (CID 139889472) is (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid is Nc1nc(N)c2c(n1)CCC2c1cc2cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2[nH]1.
What is the InChIKey of (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid?
The InChIKey is LIDPHOZNWMZANV-IAXJKZSUSA-N. The full InChI is InChI=1S/C21H22N6O5/c22-18-17-11(2-4-13(17)26-21(23)27-18)15-8-10-7-9(1-3-12(10)24-15)19(30)25-14(20(31)32)5-6-16(28)29/h1,3,7-8,11,14,24H,2,4-6H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid?
(2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid has a molecular weight of 438.44 g/mol, XLogP of 1.25, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 139889472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).