tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate

C25H35N3O4 — CID 15338902

IUPACtert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate
SMILESCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](N)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-24(30)27-16-8-11-22(26)23(29)28(4)17-19-12-14-21(15-13-19)31-18-20-9-6-5-7-10-20/h5-7,9-10,12-15,22H,8,11,16-18,26H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyHLAVCMQECMZERT-JOCHJYFZSA-N
MW441.57 g/mol
LogP3.86
Rot. Bonds10

About tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate

tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate (PubChem CID 15338902) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate
PubChem CID15338902
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate
SMILESCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](N)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-24(30)27-16-8-11-22(26)23(29)28(4)17-19-12-14-21(15-13-19)31-18-20-9-6-5-7-10-20/h5-7,9-10,12-15,22H,8,11,16-18,26H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyHLAVCMQECMZERT-JOCHJYFZSA-N
XLogP3.86
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947532
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate (CID 15338902) is tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate is CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](N)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate?
The InChIKey is HLAVCMQECMZERT-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-25(2,3)32-24(30)27-16-8-11-22(26)23(29)28(4)17-19-12-14-21(15-13-19)31-18-20-9-6-5-7-10-20/h5-7,9-10,12-15,22H,8,11,16-18,26H2,1-4H3,(H,27,30)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate?
tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 15338902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).