benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate

C24H29IN2O6S — CID 170360694

IUPACbenzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate
SMILESCO[C@H]1C[C@H](C(=O)Nc2cccc(S(=O)(=O)C(C)(C)I)c2)[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H29IN2O6S/c1-24(2,25)34(30,31)19-11-7-10-17(12-19)26-22(28)20-13-18(32-3)14-21(20)27-23(29)33-15-16-8-5-4-6-9-16/h4-12,18,20-21H,13-15H2,1-3H3,(H,26,28)(H,27,29)/t18-,20-,21+/m0/s1
InChIKeyVLNYJAYUPKSFQE-SESVDKBCSA-N
MW600.48 g/mol
LogP4.29
Rot. Bonds8

About benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate

benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate (PubChem CID 170360694) has the molecular formula C24H29IN2O6S and a molecular weight of 600.48 g/mol. Its IUPAC name is benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate
PubChem CID170360694
Molecular FormulaC24H29IN2O6S
Molecular Weight600.48 g/mol
Exact Mass600.08
IUPAC Namebenzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate
SMILESCO[C@H]1C[C@H](C(=O)Nc2cccc(S(=O)(=O)C(C)(C)I)c2)[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H29IN2O6S/c1-24(2,25)34(30,31)19-11-7-10-17(12-19)26-22(28)20-13-18(32-3)14-21(20)27-23(29)33-15-16-8-5-4-6-9-16/h4-12,18,20-21H,13-15H2,1-3H3,(H,26,28)(H,27,29)/t18-,20-,21+/m0/s1
InChIKeyVLNYJAYUPKSFQE-SESVDKBCSA-N
XLogP4.29
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate with MolForge

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Related Compounds

(1R,2S,4R)-2-amino-4-methoxy-N-[3-(trifluoromethylsulfonyl)phenyl]cyclopentane-1-carboxamide
CID 163395959
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158921953
cis-(1S,2R)-2-[[3-(methoxymethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93366056
benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
CID 130205686

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate?
The IUPAC name of benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate (CID 170360694) is benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate is CO[C@H]1C[C@H](C(=O)Nc2cccc(S(=O)(=O)C(C)(C)I)c2)[C@H](NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate?
The InChIKey is VLNYJAYUPKSFQE-SESVDKBCSA-N. The full InChI is InChI=1S/C24H29IN2O6S/c1-24(2,25)34(30,31)19-11-7-10-17(12-19)26-22(28)20-13-18(32-3)14-21(20)27-23(29)33-15-16-8-5-4-6-9-16/h4-12,18,20-21H,13-15H2,1-3H3,(H,26,28)(H,27,29)/t18-,20-,21+/m0/s1.
What are the key properties of benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate?
benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate has a molecular weight of 600.48 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S,4S)-2-[[3-(2-iodopropan-2-ylsulfonyl)phenyl]carbamoyl]-4-methoxycyclopentyl]carbamate is sourced from PubChem (CID 170360694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).