2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid

C24H28N8O5 — CID 11656387

IUPAC2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid
SMILESCc1cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc1N(Cc1cnc2nc(N)nc(N)c2n1)CC1CC1
InChIInChI=1S/C24H28N8O5/c1-12-8-14(22(35)29-16(23(36)37)5-7-18(33)34)4-6-17(12)32(10-13-2-3-13)11-15-9-27-21-19(28-15)20(25)30-24(26)31-21/h4,6,8-9,13,16H,2-3,5,7,10-11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
InChIKeyJANMKSKUZWNBQX-UHFFFAOYSA-N
MW508.54 g/mol
LogP1.36
Rot. Bonds11

About 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid

2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid (PubChem CID 11656387) has the molecular formula C24H28N8O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid
PubChem CID11656387
Molecular FormulaC24H28N8O5
Molecular Weight508.54 g/mol
Exact Mass508.22
IUPAC Name2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid
SMILESCc1cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc1N(Cc1cnc2nc(N)nc(N)c2n1)CC1CC1
InChIInChI=1S/C24H28N8O5/c1-12-8-14(22(35)29-16(23(36)37)5-7-18(33)34)4-6-17(12)32(10-13-2-3-13)11-15-9-27-21-19(28-15)20(25)30-24(26)31-21/h4,6,8-9,13,16H,2-3,5,7,10-11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
InChIKeyJANMKSKUZWNBQX-UHFFFAOYSA-N
XLogP1.36
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid
CID 21144557
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(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
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-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
CID 90672719
(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-[[(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-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10713
4-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanoic acid;4-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2,2-dimethylpropyl)amino]-3-methylbenzoyl]amino]pentanoic acid;4-[[4-[(2,4-diaminopteridin-6-yl)methyl-(furan-3-ylmethyl)amino]-3-methylbenzoyl]amino]pentanoic acid;4-[[4-[(2,4-diaminopteridin-6-yl)methyl-(3-methylbut-2-enyl)amino]-3-methylbenzoyl]amino]pentanoic acid;4-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-methoxybenzoyl]amino]pentanoic acid;4-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-methylbenzoyl]amino]pentanoic acid
CID 161346739
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid (CID 11656387) is 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid is Cc1cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc1N(Cc1cnc2nc(N)nc(N)c2n1)CC1CC1.
What is the InChIKey of 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid?
The InChIKey is JANMKSKUZWNBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O5/c1-12-8-14(22(35)29-16(23(36)37)5-7-18(33)34)4-6-17(12)32(10-13-2-3-13)11-15-9-27-21-19(28-15)20(25)30-24(26)31-21/h4,6,8-9,13,16H,2-3,5,7,10-11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31).
What are the key properties of 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid?
2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid has a molecular weight of 508.54 g/mol, XLogP of 1.36, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 11656387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).