tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate

C30H37N3O6S — CID 139759593

IUPACtert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H37N3O6S/c1-22-10-16-26(17-11-22)40(36,37)33-27(28(34)31-18-19-32-29(35)39-30(2,3)4)20-23-12-14-25(15-13-23)38-21-24-8-6-5-7-9-24/h5-17,27,33H,18-21H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyPNBOTJSZDVGXAX-UHFFFAOYSA-N
MW567.71 g/mol
LogP4.10
Rot. Bonds12

About tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate (PubChem CID 139759593) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
PubChem CID139759593
Molecular FormulaC30H37N3O6S
Molecular Weight567.71 g/mol
Exact Mass567.24
IUPAC Nametert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H37N3O6S/c1-22-10-16-26(17-11-22)40(36,37)33-27(28(34)31-18-19-32-29(35)39-30(2,3)4)20-23-12-14-25(15-13-23)38-21-24-8-6-5-7-9-24/h5-17,27,33H,18-21H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyPNBOTJSZDVGXAX-UHFFFAOYSA-N
XLogP4.10
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]hexanoic acid
CID 508608
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
N-tert-butyl-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891417
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 30167342
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3691843
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 30167382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate (CID 139759593) is tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate is Cc1ccc(S(=O)(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)NCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate?
The InChIKey is PNBOTJSZDVGXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-22-10-16-26(17-11-22)40(36,37)33-27(28(34)31-18-19-32-29(35)39-30(2,3)4)20-23-12-14-25(15-13-23)38-21-24-8-6-5-7-9-24/h5-17,27,33H,18-21H2,1-4H3,(H,31,34)(H,32,35).
What are the key properties of tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate has a molecular weight of 567.71 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 139759593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).