disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate

C54H70I2N2Na2O12S — CID 167711847

IUPACdisodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate
SMILESCC(=O)OCc1ccccc1.CC(C)(C)[S@](=O)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.O=C(OCc1ccccc1)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C24H28INO4.C20H30INO3S.C9H10O2.CH2O3.2Na.H/c25-20-13-14-21(30-23(20)27)22(19-11-12-19)26(15-17-7-3-1-4-8-17)24(28)29-16-18-9-5-2-6-10-18;1-20(2,3)26(24)22(13-14-7-5-4-6-8-14)18(15-9-10-15)17-12-11-16(21)19(23)25-17;1-8(10)11-7-9-5-3-2-4-6-9;2-1-4-3;;;/h1-10,19-23,27H,11-16H2;4-8,15-19,23H,9-13H2,1-3H3;2-6H,7H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t20?,21-,22-,23?;16?,17-,18-,19?,26-;;;;;/m00...../s1
InChIKeyNBSPAJLVMKIDKG-FFAQJULNSA-M
MW1271.01 g/mol
LogP3.24
Rot. Bonds16

About disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate

disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate (PubChem CID 167711847) has the molecular formula C54H70I2N2Na2O12S and a molecular weight of 1271.01 g/mol. Its IUPAC name is disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate.

Molecular Properties

Compound Namedisodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate
PubChem CID167711847
Molecular FormulaC54H70I2N2Na2O12S
Molecular Weight1271.01 g/mol
Exact Mass1270.25
IUPAC Namedisodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate
SMILESCC(=O)OCc1ccccc1.CC(C)(C)[S@](=O)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.O=C(OCc1ccccc1)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C24H28INO4.C20H30INO3S.C9H10O2.CH2O3.2Na.H/c25-20-13-14-21(30-23(20)27)22(19-11-12-19)26(15-17-7-3-1-4-8-17)24(28)29-16-18-9-5-2-6-10-18;1-20(2,3)26(24)22(13-14-7-5-4-6-8-14)18(15-9-10-15)17-12-11-16(21)19(23)25-17;1-8(10)11-7-9-5-3-2-4-6-9;2-1-4-3;;;/h1-10,19-23,27H,11-16H2;4-8,15-19,23H,9-13H2,1-3H3;2-6H,7H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t20?,21-,22-,23?;16?,17-,18-,19?,26-;;;;;/m00...../s1
InChIKeyNBSPAJLVMKIDKG-FFAQJULNSA-M
XLogP3.24
TPSA184.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001271.01
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate?
The IUPAC name of disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate (CID 167711847) is disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate.
What is the SMILES notation for disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate?
The canonical SMILES for disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate is CC(=O)OCc1ccccc1.CC(C)(C)[S@](=O)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.O=C(OCc1ccccc1)N(Cc1ccccc1)[C@@H](C1CC1)[C@@H]1CCC(I)C(O)O1.O=CO[O-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate?
The InChIKey is NBSPAJLVMKIDKG-FFAQJULNSA-M. The full InChI is InChI=1S/C24H28INO4.C20H30INO3S.C9H10O2.CH2O3.2Na.H/c25-20-13-14-21(30-23(20)27)22(19-11-12-19)26(15-17-7-3-1-4-8-17)24(28)29-16-18-9-5-2-6-10-18;1-20(2,3)26(24)22(13-14-7-5-4-6-8-14)18(15-9-10-15)17-12-11-16(21)19(23)25-17;1-8(10)11-7-9-5-3-2-4-6-9;2-1-4-3;;;/h1-10,19-23,27H,11-16H2;4-8,15-19,23H,9-13H2,1-3H3;2-6H,7H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t20?,21-,22-,23?;16?,17-,18-,19?,26-;;;;;/m00...../s1.
What are the key properties of disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate?
disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate has a molecular weight of 1271.01 g/mol, XLogP of 3.24, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate is sourced from PubChem (CID 167711847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).