benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate

C28H36ClIN4O6 — CID 162413749

IUPACbenzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)CN(C(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)c1ccc(Cl)cc1I
InChIInChI=1S/C28H36ClIN4O6/c1-27(2,3)33-23(35)16-34(22-13-12-19(29)14-20(22)30)24(36)21(15-31-25(37)40-28(4,5)6)32-26(38)39-17-18-10-8-7-9-11-18/h7-14,21H,15-17H2,1-6H3,(H,31,37)(H,32,38)(H,33,35)/t21-/m0/s1
InChIKeyYQSQORXZYLINJV-NRFANRHFSA-N
MW686.98 g/mol
LogP5.01
Rot. Bonds9

About benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 162413749) has the molecular formula C28H36ClIN4O6 and a molecular weight of 686.98 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
PubChem CID162413749
Molecular FormulaC28H36ClIN4O6
Molecular Weight686.98 g/mol
Exact Mass686.14
IUPAC Namebenzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)CN(C(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)c1ccc(Cl)cc1I
InChIInChI=1S/C28H36ClIN4O6/c1-27(2,3)33-23(35)16-34(22-13-12-19(29)14-20(22)30)24(36)21(15-31-25(37)40-28(4,5)6)32-26(38)39-17-18-10-8-7-9-11-18/h7-14,21H,15-17H2,1-6H3,(H,31,37)(H,32,38)(H,33,35)/t21-/m0/s1
InChIKeyYQSQORXZYLINJV-NRFANRHFSA-N
XLogP5.01
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.98
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate (CID 162413749) is benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate is CC(C)(C)NC(=O)CN(C(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)c1ccc(Cl)cc1I.
What is the InChIKey of benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YQSQORXZYLINJV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36ClIN4O6/c1-27(2,3)33-23(35)16-34(22-13-12-19(29)14-20(22)30)24(36)21(15-31-25(37)40-28(4,5)6)32-26(38)39-17-18-10-8-7-9-11-18/h7-14,21H,15-17H2,1-6H3,(H,31,37)(H,32,38)(H,33,35)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 686.98 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162413749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).