tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate

C26H41N3O5 — CID 143809581

IUPACtert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C2C[C@H](C)CC[C@H]2C(C)C)c(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H41N3O5/c1-15(2)19-11-9-16(3)13-20(19)24(31)28-21-12-10-18(33-8)14-22(21)29-23(30)17(4)27-25(32)34-26(5,6)7/h10,12,14-17,19-20H,9,11,13H2,1-8H3,(H,27,32)(H,28,31)(H,29,30)/t16-,17-,19+,20?/m1/s1
InChIKeyBCWZGXGHAZEYRO-OUQSYKPMSA-N
MW475.63 g/mol
LogP5.19
Rot. Bonds7

About tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 143809581) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID143809581
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Nametert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C2C[C@H](C)CC[C@H]2C(C)C)c(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H41N3O5/c1-15(2)19-11-9-16(3)13-20(19)24(31)28-21-12-10-18(33-8)14-22(21)29-23(30)17(4)27-25(32)34-26(5,6)7/h10,12,14-17,19-20H,9,11,13H2,1-8H3,(H,27,32)(H,28,31)(H,29,30)/t16-,17-,19+,20?/m1/s1
InChIKeyBCWZGXGHAZEYRO-OUQSYKPMSA-N
XLogP5.19
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
(2R)-2-amino-N-[5-methoxy-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]phenyl]propanamide
CID 147318580
tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate
CID 129070915
methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
CID 69229253
(2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163664010
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,4R)-5-(4-methoxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 67633199
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262844
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477166
N-(3-chloro-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66761959
tert-butyl 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]cyclobuta-1,2-diene-1-carboxylate;molecular hydrogen
CID 176535639
tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
CID 166453865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate (CID 143809581) is tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C2C[C@H](C)CC[C@H]2C(C)C)c(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BCWZGXGHAZEYRO-OUQSYKPMSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-15(2)19-11-9-16(3)13-20(19)24(31)28-21-12-10-18(33-8)14-22(21)29-23(30)17(4)27-25(32)34-26(5,6)7/h10,12,14-17,19-20H,9,11,13H2,1-8H3,(H,27,32)(H,28,31)(H,29,30)/t16-,17-,19+,20?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[5-methoxy-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143809581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).