[(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate

C34H49ClN4O6S2Si — CID 155616930

IUPAC[(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate
SMILESCc1sc(CC(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C2)cc1[C@](C)(O)c1cccc(Cl)c1
InChIInChI=1S/C34H49ClN4O6S2Si/c1-20(2)48(21(3)4,22(5)6)45-32-14-27(12-24(32)18-44-47(36,42)43)39-33-29(17-37-19-38-33)31(40)16-28-15-30(23(7)46-28)34(8,41)25-10-9-11-26(35)13-25/h9-11,13,15,17,19-22,24,27,32,41H,12,14,16,18H2,1-8H3,(H2,36,42,43)(H,37,38,39)/t24-,27-,32+,34-/m1/s1
InChIKeyPPPCOJMMWSIFSX-RVDJXEOESA-N
MW737.46 g/mol
LogP7.15
Rot. Bonds15

About [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate (PubChem CID 155616930) has the molecular formula C34H49ClN4O6S2Si and a molecular weight of 737.46 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate
PubChem CID155616930
Molecular FormulaC34H49ClN4O6S2Si
Molecular Weight737.46 g/mol
Exact Mass736.26
IUPAC Name[(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate
SMILESCc1sc(CC(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C2)cc1[C@](C)(O)c1cccc(Cl)c1
InChIInChI=1S/C34H49ClN4O6S2Si/c1-20(2)48(21(3)4,22(5)6)45-32-14-27(12-24(32)18-44-47(36,42)43)39-33-29(17-37-19-38-33)31(40)16-28-15-30(23(7)46-28)34(8,41)25-10-9-11-26(35)13-25/h9-11,13,15,17,19-22,24,27,32,41H,12,14,16,18H2,1-8H3,(H2,36,42,43)(H,37,38,39)/t24-,27-,32+,34-/m1/s1
InChIKeyPPPCOJMMWSIFSX-RVDJXEOESA-N
XLogP7.15
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.46
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate (CID 155616930) is [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate is Cc1sc(CC(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C2)cc1[C@](C)(O)c1cccc(Cl)c1.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate?
The InChIKey is PPPCOJMMWSIFSX-RVDJXEOESA-N. The full InChI is InChI=1S/C34H49ClN4O6S2Si/c1-20(2)48(21(3)4,22(5)6)45-32-14-27(12-24(32)18-44-47(36,42)43)39-33-29(17-37-19-38-33)31(40)16-28-15-30(23(7)46-28)34(8,41)25-10-9-11-26(35)13-25/h9-11,13,15,17,19-22,24,27,32,41H,12,14,16,18H2,1-8H3,(H2,36,42,43)(H,37,38,39)/t24-,27-,32+,34-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate has a molecular weight of 737.46 g/mol, XLogP of 7.15, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 155616930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).