2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid

C30H32N8O6 — CID 15487579

IUPAC2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)O)C(=O)O)cc1
InChIInChI=1S/C30H32N8O6/c1-2-16(14-19-15-34-25-23(35-19)24(31)37-30(32)38-25)17-9-11-18(12-10-17)26(39)36-22(29(43)44)8-5-13-33-27(40)20-6-3-4-7-21(20)28(41)42/h3-4,6-7,9-12,15-16,22H,2,5,8,13-14H2,1H3,(H,33,40)(H,36,39)(H,41,42)(H,43,44)(H4,31,32,34,37,38)/t16?,22-/m0/s1
InChIKeyDGXYHUXWPFAMCQ-XLDIYJRPSA-N
MW600.64 g/mol
LogP2.41
Rot. Bonds13

About 2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid

2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid (PubChem CID 15487579) has the molecular formula C30H32N8O6 and a molecular weight of 600.64 g/mol. Its IUPAC name is 2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
PubChem CID15487579
Molecular FormulaC30H32N8O6
Molecular Weight600.64 g/mol
Exact Mass600.24
IUPAC Name2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)O)C(=O)O)cc1
InChIInChI=1S/C30H32N8O6/c1-2-16(14-19-15-34-25-23(35-19)24(31)37-30(32)38-25)17-9-11-18(12-10-17)26(39)36-22(29(43)44)8-5-13-33-27(40)20-6-3-4-7-21(20)28(41)42/h3-4,6-7,9-12,15-16,22H,2,5,8,13-14H2,1H3,(H,33,40)(H,36,39)(H,41,42)(H,43,44)(H4,31,32,34,37,38)/t16?,22-/m0/s1
InChIKeyDGXYHUXWPFAMCQ-XLDIYJRPSA-N
XLogP2.41
TPSA236.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid (CID 15487579) is 2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid is CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccccc2C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The InChIKey is DGXYHUXWPFAMCQ-XLDIYJRPSA-N. The full InChI is InChI=1S/C30H32N8O6/c1-2-16(14-19-15-34-25-23(35-19)24(31)37-30(32)38-25)17-9-11-18(12-10-17)26(39)36-22(29(43)44)8-5-13-33-27(40)20-6-3-4-7-21(20)28(41)42/h3-4,6-7,9-12,15-16,22H,2,5,8,13-14H2,1H3,(H,33,40)(H,36,39)(H,41,42)(H,43,44)(H4,31,32,34,37,38)/t16?,22-/m0/s1.
What are the key properties of 2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
2-[[(4S)-4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid has a molecular weight of 600.64 g/mol, XLogP of 2.41, 13 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-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid is sourced from PubChem (CID 15487579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).