(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid

C24H25N7O5 — CID 118201161

IUPAC(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESC#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)OC)C(=O)O)cc1
InChIInChI=1S/C24H25N7O5/c1-3-4-15(11-16-12-27-21-19(28-16)20(25)30-24(26)31-21)13-5-7-14(8-6-13)22(33)29-17(23(34)35)9-10-18(32)36-2/h1,5-8,12,15,17H,4,9-11H2,2H3,(H,29,33)(H,34,35)(H4,25,26,27,30,31)/t15?,17-/m0/s1
InChIKeyDEQSCDRJDRKCBK-LWKPJOBUSA-N
MW491.51 g/mol
LogP1.07
Rot. Bonds10

About (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 118201161) has the molecular formula C24H25N7O5 and a molecular weight of 491.51 g/mol. Its IUPAC name is (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID118201161
Molecular FormulaC24H25N7O5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC Name(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESC#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)OC)C(=O)O)cc1
InChIInChI=1S/C24H25N7O5/c1-3-4-15(11-16-12-27-21-19(28-16)20(25)30-24(26)31-21)13-5-7-14(8-6-13)22(33)29-17(23(34)35)9-10-18(32)36-2/h1,5-8,12,15,17H,4,9-11H2,2H3,(H,29,33)(H,34,35)(H4,25,26,27,30,31)/t15?,17-/m0/s1
InChIKeyDEQSCDRJDRKCBK-LWKPJOBUSA-N
XLogP1.07
TPSA196.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2S)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
CID 23230419
(4S)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165368592
2-[[4-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid
CID 123160353
2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 15487579
(2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride
CID 174553506
4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzenethiol
CID 142963003
diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate
CID 11800215
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 118201161) is (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid is C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)OC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is DEQSCDRJDRKCBK-LWKPJOBUSA-N. The full InChI is InChI=1S/C24H25N7O5/c1-3-4-15(11-16-12-27-21-19(28-16)20(25)30-24(26)31-21)13-5-7-14(8-6-13)22(33)29-17(23(34)35)9-10-18(32)36-2/h1,5-8,12,15,17H,4,9-11H2,2H3,(H,29,33)(H,34,35)(H4,25,26,27,30,31)/t15?,17-/m0/s1.
What are the key properties of (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 491.51 g/mol, XLogP of 1.07, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 118201161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).