(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid

C23H31N7O5 — CID 13478342

IUPAC(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
SMILESCCCc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)CC1
InChIInChI=1S/C23H31N7O5/c1-2-3-16-19(20(24)28-23(25)27-16)30-12-10-29(11-13-30)15-6-4-14(5-7-15)21(33)26-17(22(34)35)8-9-18(31)32/h4-7,17H,2-3,8-13H2,1H3,(H,26,33)(H,31,32)(H,34,35)(H4,24,25,27,28)/t17-/m0/s1
InChIKeyHRLAHOQSXOOPTO-KRWDZBQOSA-N
MW485.55 g/mol
LogP0.97
Rot. Bonds10

About (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid (PubChem CID 13478342) has the molecular formula C23H31N7O5 and a molecular weight of 485.55 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
PubChem CID13478342
Molecular FormulaC23H31N7O5
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Name(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
SMILESCCCc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)CC1
InChIInChI=1S/C23H31N7O5/c1-2-3-16-19(20(24)28-23(25)27-16)30-12-10-29(11-13-30)15-6-4-14(5-7-15)21(33)26-17(22(34)35)8-9-18(31)32/h4-7,17H,2-3,8-13H2,1H3,(H,26,33)(H,31,32)(H,34,35)(H4,24,25,27,28)/t17-/m0/s1
InChIKeyHRLAHOQSXOOPTO-KRWDZBQOSA-N
XLogP0.97
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid (CID 13478342) is (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid is CCCc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid?
The InChIKey is HRLAHOQSXOOPTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N7O5/c1-2-3-16-19(20(24)28-23(25)27-16)30-12-10-29(11-13-30)15-6-4-14(5-7-15)21(33)26-17(22(34)35)8-9-18(31)32/h4-7,17H,2-3,8-13H2,1H3,(H,26,33)(H,31,32)(H,34,35)(H4,24,25,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 485.55 g/mol, XLogP of 0.97, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 13478342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).