acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide

C32H36N6O5S — CID 162324549

IUPACacetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide
SMILESCC(=O)O.COc1ccc(C2=CC=CC(N3CNCc4cnc(N(C(=O)[C@@H](N)CCSC)c5ccccc5)nc43)C2=O)cc1
InChIInChI=1S/C30H32N6O3S.C2H4O2/c1-39-23-13-11-20(12-14-23)24-9-6-10-26(27(24)37)35-19-32-17-21-18-33-30(34-28(21)35)36(22-7-4-3-5-8-22)29(38)25(31)15-16-40-2;1-2(3)4/h3-14,18,25-26,32H,15-17,19,31H2,1-2H3;1H3,(H,3,4)/t25-,26?;/m0./s1
InChIKeyLTDRPGUJIOMAKW-XZTCEYQHSA-N
MW616.74 g/mol
LogP3.78
Rot. Bonds9

About acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide

acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide (PubChem CID 162324549) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide.

Molecular Properties

Compound Nameacetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide
PubChem CID162324549
Molecular FormulaC32H36N6O5S
Molecular Weight616.74 g/mol
Exact Mass616.25
IUPAC Nameacetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide
SMILESCC(=O)O.COc1ccc(C2=CC=CC(N3CNCc4cnc(N(C(=O)[C@@H](N)CCSC)c5ccccc5)nc43)C2=O)cc1
InChIInChI=1S/C30H32N6O3S.C2H4O2/c1-39-23-13-11-20(12-14-23)24-9-6-10-26(27(24)37)35-19-32-17-21-18-33-30(34-28(21)35)36(22-7-4-3-5-8-22)29(38)25(31)15-16-40-2;1-2(3)4/h3-14,18,25-26,32H,15-17,19,31H2,1-2H3;1H3,(H,3,4)/t25-,26?;/m0./s1
InChIKeyLTDRPGUJIOMAKW-XZTCEYQHSA-N
XLogP3.78
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide?
The IUPAC name of acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide (CID 162324549) is acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide.
What is the SMILES notation for acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide?
The canonical SMILES for acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide is CC(=O)O.COc1ccc(C2=CC=CC(N3CNCc4cnc(N(C(=O)[C@@H](N)CCSC)c5ccccc5)nc43)C2=O)cc1.
What is the InChIKey of acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide?
The InChIKey is LTDRPGUJIOMAKW-XZTCEYQHSA-N. The full InChI is InChI=1S/C30H32N6O3S.C2H4O2/c1-39-23-13-11-20(12-14-23)24-9-6-10-26(27(24)37)35-19-32-17-21-18-33-30(34-28(21)35)36(22-7-4-3-5-8-22)29(38)25(31)15-16-40-2;1-2(3)4/h3-14,18,25-26,32H,15-17,19,31H2,1-2H3;1H3,(H,3,4)/t25-,26?;/m0./s1.
What are the key properties of acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide?
acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide has a molecular weight of 616.74 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-amino-N-[8-[5-(4-methoxyphenyl)-6-oxocyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-2-yl]-4-methylsulfanyl-N-phenylbutanamide is sourced from PubChem (CID 162324549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).