tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate

C42H50N6O4 — CID 91019599

IUPACtert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate
SMILESCc1ccccc1CNCCC[C@H](NC(=O)c1ccc(CN(Cc2ncc[nH]2)C(=O)OC(C)(C)C)cc1)C(=O)NC(C)c1cccc2ccccc12
InChIInChI=1S/C42H50N6O4/c1-29-12-6-7-14-34(29)26-43-23-11-18-37(40(50)46-30(2)35-17-10-15-32-13-8-9-16-36(32)35)47-39(49)33-21-19-31(20-22-33)27-48(28-38-44-24-25-45-38)41(51)52-42(3,4)5/h6-10,12-17,19-22,24-25,30,37,43H,11,18,23,26-28H2,1-5H3,(H,44,45)(H,46,50)(H,47,49)/t30?,37-/m0/s1
InChIKeyNKVXZBSTTBUEJO-AZPJNPSPSA-N
MW702.90 g/mol
LogP7.35
Rot. Bonds15

About tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 91019599) has the molecular formula C42H50N6O4 and a molecular weight of 702.90 g/mol. Its IUPAC name is tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate
PubChem CID91019599
Molecular FormulaC42H50N6O4
Molecular Weight702.90 g/mol
Exact Mass702.39
IUPAC Nametert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate
SMILESCc1ccccc1CNCCC[C@H](NC(=O)c1ccc(CN(Cc2ncc[nH]2)C(=O)OC(C)(C)C)cc1)C(=O)NC(C)c1cccc2ccccc12
InChIInChI=1S/C42H50N6O4/c1-29-12-6-7-14-34(29)26-43-23-11-18-37(40(50)46-30(2)35-17-10-15-32-13-8-9-16-36(32)35)47-39(49)33-21-19-31(20-22-33)27-48(28-38-44-24-25-45-38)41(51)52-42(3,4)5/h6-10,12-17,19-22,24-25,30,37,43H,11,18,23,26-28H2,1-5H3,(H,44,45)(H,46,50)(H,47,49)/t30?,37-/m0/s1
InChIKeyNKVXZBSTTBUEJO-AZPJNPSPSA-N
XLogP7.35
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-(pentan-3-ylamino)pentan-2-yl]benzamide
CID 10144555
N-[(2S)-5-(dibutylamino)-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 10282421
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-(naphthalen-1-ylmethyl)carbamate
CID 141041485
N-carbamoyl-5-[1-[[(2S)-2-[[4-[(1H-imidazol-2-ylmethylamino)methyl]benzoyl]amino]pentanoyl]amino]ethyl]naphthalene-1-carboxamide
CID 90775878
[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate
CID 87926639
N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 10144893
cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid
CID 21084424
tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate
CID 91266418
N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorophenyl)methyl-(2-pyridin-3-ylethyl)amino]methyl]benzamide
CID 70685912
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(1R)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
CID 131722096
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
CID 131735355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate (CID 91019599) is tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate is Cc1ccccc1CNCCC[C@H](NC(=O)c1ccc(CN(Cc2ncc[nH]2)C(=O)OC(C)(C)C)cc1)C(=O)NC(C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is NKVXZBSTTBUEJO-AZPJNPSPSA-N. The full InChI is InChI=1S/C42H50N6O4/c1-29-12-6-7-14-34(29)26-43-23-11-18-37(40(50)46-30(2)35-17-10-15-32-13-8-9-16-36(32)35)47-39(49)33-21-19-31(20-22-33)27-48(28-38-44-24-25-45-38)41(51)52-42(3,4)5/h6-10,12-17,19-22,24-25,30,37,43H,11,18,23,26-28H2,1-5H3,(H,44,45)(H,46,50)(H,47,49)/t30?,37-/m0/s1.
What are the key properties of tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 702.90 g/mol, XLogP of 7.35, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91019599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).