tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate

C20H26I2N2O4 — CID 102456999

IUPACtert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
SMILESC=CCC(CC=C)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C20H26I2N2O4/c1-6-8-13(9-7-2)23-18(26)16(24-19(27)28-20(3,4)5)12-10-14(21)17(25)15(22)11-12/h6-7,10-11,13,16,25H,1-2,8-9H2,3-5H3,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyPWHPBIKSCHXYPQ-MRXNPFEDSA-N
MW612.25 g/mol
LogP4.80
Rot. Bonds8

About tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate

tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate (PubChem CID 102456999) has the molecular formula C20H26I2N2O4 and a molecular weight of 612.25 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
PubChem CID102456999
Molecular FormulaC20H26I2N2O4
Molecular Weight612.25 g/mol
Exact Mass612.00
IUPAC Nametert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
SMILESC=CCC(CC=C)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C20H26I2N2O4/c1-6-8-13(9-7-2)23-18(26)16(24-19(27)28-20(3,4)5)12-10-14(21)17(25)15(22)11-12/h6-7,10-11,13,16,25H,1-2,8-9H2,3-5H3,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyPWHPBIKSCHXYPQ-MRXNPFEDSA-N
XLogP4.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.25
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
CID 102523549
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 24764373
tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 126004437
tert-butyl N-(4-phenylhept-6-en-2-yl)carbamate
CID 141150308
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[1-[[2-(bromomethyl)phenyl]methoxy]pent-4-en-2-yl]carbamate
CID 77432172
tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
CID 126342451
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate (CID 102456999) is tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate is C=CCC(CC=C)NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(I)c(O)c(I)c1.
What is the InChIKey of tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate?
The InChIKey is PWHPBIKSCHXYPQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26I2N2O4/c1-6-8-13(9-7-2)23-18(26)16(24-19(27)28-20(3,4)5)12-10-14(21)17(25)15(22)11-12/h6-7,10-11,13,16,25H,1-2,8-9H2,3-5H3,(H,23,26)(H,24,27)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate has a molecular weight of 612.25 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 102456999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).