2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid

C31H29N9O6 — CID 10326585

IUPAC2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)c4ccccc34)cnc2n1
InChIInChI=1S/C31H29N9O6/c32-25-24-26(40-31(33)39-25)36-15-16(37-24)14-35-22-12-11-20(17-6-1-2-7-18(17)22)28(42)38-23(30(45)46)10-5-13-34-27(41)19-8-3-4-9-21(19)29(43)44/h1-4,6-9,11-12,15,23,35H,5,10,13-14H2,(H,34,41)(H,38,42)(H,43,44)(H,45,46)(H4,32,33,36,39,40)
InChIKeyJSOPACKUFIENQT-UHFFFAOYSA-N
MW623.63 g/mol
LogP2.44
Rot. Bonds12

About 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid

2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid (PubChem CID 10326585) has the molecular formula C31H29N9O6 and a molecular weight of 623.63 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid
PubChem CID10326585
Molecular FormulaC31H29N9O6
Molecular Weight623.63 g/mol
Exact Mass623.22
IUPAC Name2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)c4ccccc34)cnc2n1
InChIInChI=1S/C31H29N9O6/c32-25-24-26(40-31(33)39-25)36-15-16(37-24)14-35-22-12-11-20(17-6-1-2-7-18(17)22)28(42)38-23(30(45)46)10-5-13-34-27(41)19-8-3-4-9-21(19)29(43)44/h1-4,6-9,11-12,15,23,35H,5,10,13-14H2,(H,34,41)(H,38,42)(H,43,44)(H,45,46)(H4,32,33,36,39,40)
InChIKeyJSOPACKUFIENQT-UHFFFAOYSA-N
XLogP2.44
TPSA248.43 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 52.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid (CID 10326585) is 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)c4ccccc34)cnc2n1.
What is the InChIKey of 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid?
The InChIKey is JSOPACKUFIENQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O6/c32-25-24-26(40-31(33)39-25)36-15-16(37-24)14-35-22-12-11-20(17-6-1-2-7-18(17)22)28(42)38-23(30(45)46)10-5-13-34-27(41)19-8-3-4-9-21(19)29(43)44/h1-4,6-9,11-12,15,23,35H,5,10,13-14H2,(H,34,41)(H,38,42)(H,43,44)(H,45,46)(H4,32,33,36,39,40).
What are the key properties of 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid?
2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid has a molecular weight of 623.63 g/mol, XLogP of 2.44, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10326585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).