[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid

C22H23BrClN5O6S2 — CID 175162481

IUPAC[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
SMILESN[C@H](c1cccc(Br)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)[C@H]2O)sc1Cl
InChIInChI=1S/C22H23BrClN5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-8-26-9-27-22(14)29-15-5-11(18(30)20(15)32)7-28-37(33,34)35/h1-4,6,8-9,11,15,17-18,20,28,30,32H,5,7,25H2,(H,26,27,29)(H,33,34,35)/t11-,15-,17-,18-,20+/m1/s1
InChIKeySXSPCDMTABQKFI-MSUGDQAASA-N
MW632.95 g/mol
LogP2.15
Rot. Bonds9

About [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid

[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid (PubChem CID 175162481) has the molecular formula C22H23BrClN5O6S2 and a molecular weight of 632.95 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
PubChem CID175162481
Molecular FormulaC22H23BrClN5O6S2
Molecular Weight632.95 g/mol
Exact Mass631.00
IUPAC Name[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
SMILESN[C@H](c1cccc(Br)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)[C@H]2O)sc1Cl
InChIInChI=1S/C22H23BrClN5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-8-26-9-27-22(14)29-15-5-11(18(30)20(15)32)7-28-37(33,34)35/h1-4,6,8-9,11,15,17-18,20,28,30,32H,5,7,25H2,(H,26,27,29)(H,33,34,35)/t11-,15-,17-,18-,20+/m1/s1
InChIKeySXSPCDMTABQKFI-MSUGDQAASA-N
XLogP2.15
TPSA187.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.95
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid with MolForge

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Related Compounds

[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628795
[(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid
CID 139343130
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
CID 175360375
[(1R,2S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
CID 175154218
[4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404451
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl methanesulfonate
CID 155129095
[(1S,2S,4S)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate
CID 118654224
[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
CID 130296300
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172809229
[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354149
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628535
[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid
CID 174058111

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid?
The IUPAC name of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid (CID 175162481) is [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid is N[C@H](c1cccc(Br)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CNS(=O)(=O)O)[C@@H](O)[C@H]2O)sc1Cl.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid?
The InChIKey is SXSPCDMTABQKFI-MSUGDQAASA-N. The full InChI is InChI=1S/C22H23BrClN5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-8-26-9-27-22(14)29-15-5-11(18(30)20(15)32)7-28-37(33,34)35/h1-4,6,8-9,11,15,17-18,20,28,30,32H,5,7,25H2,(H,26,27,29)(H,33,34,35)/t11-,15-,17-,18-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid?
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid has a molecular weight of 632.95 g/mol, XLogP of 2.15, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid is sourced from PubChem (CID 175162481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).