(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

C27H28N8O5 — CID 58596737

IUPAC(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H28N8O5/c1-35(14-18-13-30-24-22(31-18)23(28)33-27(29)34-24)19-9-7-17(8-10-19)25(38)32-20(11-12-21(36)37)26(39)40-15-16-5-3-2-4-6-16/h2-10,13,20H,11-12,14-15H2,1H3,(H,32,38)(H,36,37)(H4,28,29,30,33,34)/t20-/m0/s1
InChIKeyFGCWTVLEEOEOIV-FQEVSTJZSA-N
MW544.57 g/mol
LogP1.93
Rot. Bonds11

About (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 58596737) has the molecular formula C27H28N8O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID58596737
Molecular FormulaC27H28N8O5
Molecular Weight544.57 g/mol
Exact Mass544.22
IUPAC Name(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H28N8O5/c1-35(14-18-13-30-24-22(31-18)23(28)33-27(29)34-24)19-9-7-17(8-10-19)25(38)32-20(11-12-21(36)37)26(39)40-15-16-5-3-2-4-6-16/h2-10,13,20H,11-12,14-15H2,1H3,(H,32,38)(H,36,37)(H4,28,29,30,33,34)/t20-/m0/s1
InChIKeyFGCWTVLEEOEOIV-FQEVSTJZSA-N
XLogP1.93
TPSA199.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CID 13143496
4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid
CID 70810322
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2-methylpropoxycarbonyloxy)-5-oxopentanoic acid
CID 132534408
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid
CID 167547137

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (CID 58596737) is (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is FGCWTVLEEOEOIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28N8O5/c1-35(14-18-13-30-24-22(31-18)23(28)33-27(29)34-24)19-9-7-17(8-10-19)25(38)32-20(11-12-21(36)37)26(39)40-15-16-5-3-2-4-6-16/h2-10,13,20H,11-12,14-15H2,1H3,(H,32,38)(H,36,37)(H4,28,29,30,33,34)/t20-/m0/s1.
What are the key properties of (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 544.57 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 58596737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).