[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C23H26BrN5O6S2 — CID 118628888

IUPAC[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESC[C@@](N)(c1cccc(Br)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C23H26BrN5O6S2/c1-23(25,13-3-2-4-15(24)6-13)14-7-18(36-10-14)20(31)16-8-27-11-28-22(16)29-17-5-12(19(30)21(17)32)9-35-37(26,33)34/h2-4,6-8,10-12,17,19,21,30,32H,5,9,25H2,1H3,(H2,26,33,34)(H,27,28,29)/t12-,17-,19-,21+,23-/m1/s1
InChIKeyPKZKPEKAHPGUEO-BDRLQPNQSA-N
MW612.53 g/mol
LogP1.50
Rot. Bonds9

About [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 118628888) has the molecular formula C23H26BrN5O6S2 and a molecular weight of 612.53 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID118628888
Molecular FormulaC23H26BrN5O6S2
Molecular Weight612.53 g/mol
Exact Mass611.05
IUPAC Name[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESC[C@@](N)(c1cccc(Br)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C23H26BrN5O6S2/c1-23(25,13-3-2-4-15(24)6-13)14-7-18(36-10-14)20(31)16-8-27-11-28-22(16)29-17-5-12(19(30)21(17)32)9-35-37(26,33)34/h2-4,6-8,10-12,17,19,21,30,32H,5,9,25H2,1H3,(H2,26,33,34)(H,27,28,29)/t12-,17-,19-,21+,23-/m1/s1
InChIKeyPKZKPEKAHPGUEO-BDRLQPNQSA-N
XLogP1.50
TPSA190.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 118628888) is [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is C[C@@](N)(c1cccc(Br)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is PKZKPEKAHPGUEO-BDRLQPNQSA-N. The full InChI is InChI=1S/C23H26BrN5O6S2/c1-23(25,13-3-2-4-15(24)6-13)14-7-18(36-10-14)20(31)16-8-27-11-28-22(16)29-17-5-12(19(30)21(17)32)9-35-37(26,33)34/h2-4,6-8,10-12,17,19,21,30,32H,5,9,25H2,1H3,(H2,26,33,34)(H,27,28,29)/t12-,17-,19-,21+,23-/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 612.53 g/mol, XLogP of 1.50, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).