2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid

C29H30N8O6 — CID 168967254

IUPAC2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c1
InChIInChI=1S/C29H30N8O6/c1-15-4-11-19(27(40)41)20(13-15)26(39)32-12-2-3-21(28(42)43)35-25(38)17-8-5-16(6-9-17)7-10-18-14-33-24-22(34-18)23(30)36-29(31)37-24/h4-6,8-9,11,13-14,21H,2-3,7,10,12H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,33,36,37)/t21-/m0/s1
InChIKeyYOTXGAXPYSKLEH-NRFANRHFSA-N
MW586.61 g/mol
LogP1.77
Rot. Bonds12

About 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid

2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid (PubChem CID 168967254) has the molecular formula C29H30N8O6 and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid
PubChem CID168967254
Molecular FormulaC29H30N8O6
Molecular Weight586.61 g/mol
Exact Mass586.23
IUPAC Name2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c1
InChIInChI=1S/C29H30N8O6/c1-15-4-11-19(27(40)41)20(13-15)26(39)32-12-2-3-21(28(42)43)35-25(38)17-8-5-16(6-9-17)7-10-18-14-33-24-22(34-18)23(30)36-29(31)37-24/h4-6,8-9,11,13-14,21H,2-3,7,10,12H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,33,36,37)/t21-/m0/s1
InChIKeyYOTXGAXPYSKLEH-NRFANRHFSA-N
XLogP1.77
TPSA236.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 51.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid
CID 166938204
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane
CID 164952613
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid
CID 166938224
(2S)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanoic acid
CID 164741130
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-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
CID 166938285
(2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741043
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoic acid
CID 164741021
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 167023354
5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid
CID 70684717
5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid
CID 167023336

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid?
The IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid (CID 168967254) is 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c1.
What is the InChIKey of 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid?
The InChIKey is YOTXGAXPYSKLEH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30N8O6/c1-15-4-11-19(27(40)41)20(13-15)26(39)32-12-2-3-21(28(42)43)35-25(38)17-8-5-16(6-9-17)7-10-18-14-33-24-22(34-18)23(30)36-29(31)37-24/h4-6,8-9,11,13-14,21H,2-3,7,10,12H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,33,36,37)/t21-/m0/s1.
What are the key properties of 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid?
2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid has a molecular weight of 586.61 g/mol, XLogP of 1.77, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 168967254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).