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

C32H42ClN5O7S2 — CID 139354453

IUPAC[(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)O[C@@H](C)[C@@H](COS(N)(=O)=O)C[C@H](C)Nc1ncncc1C(=O)c1cc([C@@H]2OCCc3ccc(Cl)cc32)c(C)s1
InChIInChI=1S/C32H42ClN5O7S2/c1-6-17(2)28(34)32(40)45-19(4)22(15-44-47(35,41)42)11-18(3)38-31-26(14-36-16-37-31)29(39)27-13-24(20(5)46-27)30-25-12-23(33)8-7-21(25)9-10-43-30/h7-8,12-14,16-19,22,28,30H,6,9-11,15,34H2,1-5H3,(H2,35,41,42)(H,36,37,38)/t17-,18-,19-,22+,28-,30-/m0/s1
InChIKeyOZJNFFFELWDHNC-XQFINXBKSA-N
MW708.30 g/mol
LogP4.72
Rot. Bonds15

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

[(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 139354453) has the molecular formula C32H42ClN5O7S2 and a molecular weight of 708.30 g/mol. Its IUPAC name is [(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
PubChem CID139354453
Molecular FormulaC32H42ClN5O7S2
Molecular Weight708.30 g/mol
Exact Mass707.22
IUPAC Name[(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)O[C@@H](C)[C@@H](COS(N)(=O)=O)C[C@H](C)Nc1ncncc1C(=O)c1cc([C@@H]2OCCc3ccc(Cl)cc32)c(C)s1
InChIInChI=1S/C32H42ClN5O7S2/c1-6-17(2)28(34)32(40)45-19(4)22(15-44-47(35,41)42)11-18(3)38-31-26(14-36-16-37-31)29(39)27-13-24(20(5)46-27)30-25-12-23(33)8-7-21(25)9-10-43-30/h7-8,12-14,16-19,22,28,30H,6,9-11,15,34H2,1-5H3,(H2,35,41,42)(H,36,37,38)/t17-,18-,19-,22+,28-,30-/m0/s1
InChIKeyOZJNFFFELWDHNC-XQFINXBKSA-N
XLogP4.72
TPSA185.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.30
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of [(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate (CID 139354453) is [(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for [(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)O[C@@H](C)[C@@H](COS(N)(=O)=O)C[C@H](C)Nc1ncncc1C(=O)c1cc([C@@H]2OCCc3ccc(Cl)cc32)c(C)s1.
What is the InChIKey of [(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is OZJNFFFELWDHNC-XQFINXBKSA-N. The full InChI is InChI=1S/C32H42ClN5O7S2/c1-6-17(2)28(34)32(40)45-19(4)22(15-44-47(35,41)42)11-18(3)38-31-26(14-36-16-37-31)29(39)27-13-24(20(5)46-27)30-25-12-23(33)8-7-21(25)9-10-43-30/h7-8,12-14,16-19,22,28,30H,6,9-11,15,34H2,1-5H3,(H2,35,41,42)(H,36,37,38)/t17-,18-,19-,22+,28-,30-/m0/s1.
What are the key properties of [(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
[(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 708.30 g/mol, XLogP of 4.72, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-5-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-(sulfamoyloxymethyl)hexan-2-yl] (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 139354453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).