tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H41N3O5 — CID 18035892

IUPACtert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C25H41N3O5/c1-7-9-13-16-26-22(30)21(19-14-11-10-12-15-19)28(18(3)8-2)23(31)20(17-29)27-24(32)33-25(4,5)6/h10-12,14-15,18,20-21,29H,7-9,13,16-17H2,1-6H3,(H,26,30)(H,27,32)
InChIKeyUVQSKANRCSECPM-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.55
Rot. Bonds12

About tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035892) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18035892
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Nametert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C25H41N3O5/c1-7-9-13-16-26-22(30)21(19-14-11-10-12-15-19)28(18(3)8-2)23(31)20(17-29)27-24(32)33-25(4,5)6/h10-12,14-15,18,20-21,29H,7-9,13,16-17H2,1-6H3,(H,26,30)(H,27,32)
InChIKeyUVQSKANRCSECPM-UHFFFAOYSA-N
XLogP3.55
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18032187
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037600
tert-butyl N-[1-[butan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216229
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037122
tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035895
tert-butyl N-[1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217324
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036044
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18018790
tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopentan-2-yl]carbamate
CID 18025632
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216227
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214757
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037137

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035892) is tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is UVQSKANRCSECPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-7-9-13-16-26-22(30)21(19-14-11-10-12-15-19)28(18(3)8-2)23(31)20(17-29)27-24(32)33-25(4,5)6/h10-12,14-15,18,20-21,29H,7-9,13,16-17H2,1-6H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 463.62 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).