(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid

C28H27N9O5 — CID 10555048

IUPAC(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCn4c(O)c5ccccc5cc4=O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C28H27N9O5/c29-23-22-24(36-28(30)35-23)32-14-18(33-22)13-31-17-9-7-15(8-10-17)25(39)34-20(27(41)42)6-3-11-37-21(38)12-16-4-1-2-5-19(16)26(37)40/h1-2,4-5,7-10,12,14,20,31,40H,3,6,11,13H2,(H,34,39)(H,41,42)(H4,29,30,32,35,36)/t20-/m0/s1
InChIKeyNEXKIWDLSBLICA-FQEVSTJZSA-N
MW569.58 g/mol
LogP1.88
Rot. Bonds10

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid (PubChem CID 10555048) has the molecular formula C28H27N9O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid
PubChem CID10555048
Molecular FormulaC28H27N9O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCn4c(O)c5ccccc5cc4=O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C28H27N9O5/c29-23-22-24(36-28(30)35-23)32-14-18(33-22)13-31-17-9-7-15(8-10-17)25(39)34-20(27(41)42)6-3-11-37-21(38)12-16-4-1-2-5-19(16)26(37)40/h1-2,4-5,7-10,12,14,20,31,40H,3,6,11,13H2,(H,34,39)(H,41,42)(H4,29,30,32,35,36)/t20-/m0/s1
InChIKeyNEXKIWDLSBLICA-FQEVSTJZSA-N
XLogP1.88
TPSA224.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 167023354
sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
(2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741043
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid
CID 10347394
2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid
CID 164741015
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane
CID 164952613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid (CID 10555048) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCn4c(O)c5ccccc5cc4=O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid?
The InChIKey is NEXKIWDLSBLICA-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N9O5/c29-23-22-24(36-28(30)35-23)32-14-18(33-22)13-31-17-9-7-15(8-10-17)25(39)34-20(27(41)42)6-3-11-37-21(38)12-16-4-1-2-5-19(16)26(37)40/h1-2,4-5,7-10,12,14,20,31,40H,3,6,11,13H2,(H,34,39)(H,41,42)(H4,29,30,32,35,36)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid?
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid has a molecular weight of 569.58 g/mol, XLogP of 1.88, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-(1-hydroxy-3-oxoisoquinolin-2-yl)pentanoic acid is sourced from PubChem (CID 10555048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).