tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid

C27H29N3O5 — CID 68779504

IUPACtert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid
SMILESCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C27H29N3O5/c1-27(2,3)30(26(33)34)23-15-14-21(19-8-6-5-7-9-19)16-22(23)29-24(31)20-12-10-18(11-13-20)17-28-25(32)35-4/h5-16H,17H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)
InChIKeyOWNKALKJWFRAPC-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid

tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid (PubChem CID 68779504) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid
PubChem CID68779504
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Nametert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid
SMILESCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C27H29N3O5/c1-27(2,3)30(26(33)34)23-15-14-21(19-8-6-5-7-9-19)16-22(23)29-24(31)20-12-10-18(11-13-20)17-28-25(32)35-4/h5-16H,17H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)
InChIKeyOWNKALKJWFRAPC-UHFFFAOYSA-N
XLogP5.74
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25032862
pyridin-2-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate
CID 59627339
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
N-(2-amino-5-phenylphenyl)-4-[(2-methylpropanoylamino)methyl]benzamide
CID 25156529
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 59736811
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
CID 163196860
N-(2-amino-5-phenylphenyl)-4-[(3-methylbutanoylamino)methyl]benzamide
CID 25156531
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl-methylcarbamic acid
CID 68778186
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl N-ethylcarbamate
CID 91362734

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid (CID 68779504) is tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid is COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid?
The InChIKey is OWNKALKJWFRAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-27(2,3)30(26(33)34)23-15-14-21(19-8-6-5-7-9-19)16-22(23)29-24(31)20-12-10-18(11-13-20)17-28-25(32)35-4/h5-16H,17H2,1-4H3,(H,28,32)(H,29,31)(H,33,34).
What are the key properties of tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid?
tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid has a molecular weight of 475.55 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[4-[(methoxycarbonylamino)methyl]benzoyl]amino]-4-phenylphenyl]carbamic acid is sourced from PubChem (CID 68779504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).