[4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate

C30H36ClN5O7S2 — CID 129225619

IUPAC[4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
SMILESCc1sc(C(=O)c2cncnc2NC2CC(COS(N)(=O)=O)C(OC(=O)[C@@H](N)C(C)C)C2)cc1[C@@H]1OCCc2ccc(Cl)cc21
InChIInChI=1S/C30H36ClN5O7S2/c1-15(2)26(32)30(38)43-24-10-20(8-18(24)13-42-45(33,39)40)36-29-23(12-34-14-35-29)27(37)25-11-21(16(3)44-25)28-22-9-19(31)5-4-17(22)6-7-41-28/h4-5,9,11-12,14-15,18,20,24,26,28H,6-8,10,13,32H2,1-3H3,(H2,33,39,40)(H,34,35,36)/t18?,20?,24?,26-,28-/m0/s1
InChIKeyBWVAPYMGTURTRL-HYUMJURISA-N
MW678.23 g/mol
LogP3.70
Rot. Bonds11

About [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate

[4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 129225619) has the molecular formula C30H36ClN5O7S2 and a molecular weight of 678.23 g/mol. Its IUPAC name is [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
PubChem CID129225619
Molecular FormulaC30H36ClN5O7S2
Molecular Weight678.23 g/mol
Exact Mass677.17
IUPAC Name[4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
SMILESCc1sc(C(=O)c2cncnc2NC2CC(COS(N)(=O)=O)C(OC(=O)[C@@H](N)C(C)C)C2)cc1[C@@H]1OCCc2ccc(Cl)cc21
InChIInChI=1S/C30H36ClN5O7S2/c1-15(2)26(32)30(38)43-24-10-20(8-18(24)13-42-45(33,39)40)36-29-23(12-34-14-35-29)27(37)25-11-21(16(3)44-25)28-22-9-19(31)5-4-17(22)6-7-41-28/h4-5,9,11-12,14-15,18,20,24,26,28H,6-8,10,13,32H2,1-3H3,(H2,33,39,40)(H,34,35,36)/t18?,20?,24?,26-,28-/m0/s1
InChIKeyBWVAPYMGTURTRL-HYUMJURISA-N
XLogP3.70
TPSA185.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.23
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate (CID 129225619) is [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate is Cc1sc(C(=O)c2cncnc2NC2CC(COS(N)(=O)=O)C(OC(=O)[C@@H](N)C(C)C)C2)cc1[C@@H]1OCCc2ccc(Cl)cc21.
What is the InChIKey of [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is BWVAPYMGTURTRL-HYUMJURISA-N. The full InChI is InChI=1S/C30H36ClN5O7S2/c1-15(2)26(32)30(38)43-24-10-20(8-18(24)13-42-45(33,39)40)36-29-23(12-34-14-35-29)27(37)25-11-21(16(3)44-25)28-22-9-19(31)5-4-17(22)6-7-41-28/h4-5,9,11-12,14-15,18,20,24,26,28H,6-8,10,13,32H2,1-3H3,(H2,33,39,40)(H,34,35,36)/t18?,20?,24?,26-,28-/m0/s1.
What are the key properties of [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate?
[4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 678.23 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 129225619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).