tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H33N3O5 — CID 18032861

IUPACtert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)CCC)N(C#C)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O5/c1-8-11-17(4)26-22(30)21(19-14-12-18(9-2)13-15-19)28(10-3)23(31)20(16-29)27-24(32)33-25(5,6)7/h2-3,12-15,17,20-21,29H,8,11,16H2,1,4-7H3,(H,26,30)(H,27,32)
InChIKeyZFQRWHKFDDFWNP-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.32
Rot. Bonds9

About tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032861) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032861
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)CCC)N(C#C)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O5/c1-8-11-17(4)26-22(30)21(19-14-12-18(9-2)13-15-19)28(10-3)23(31)20(16-29)27-24(32)33-25(5,6)7/h2-3,12-15,17,20-21,29H,8,11,16H2,1,4-7H3,(H,26,30)(H,27,32)
InChIKeyZFQRWHKFDDFWNP-UHFFFAOYSA-N
XLogP2.32
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027161
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032862
tert-butyl N-[1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055616
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045401
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057086
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011201
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212583
tert-butyl N-[1-[ethynyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009956
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032336
tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062786
tert-butyl N-[4-amino-1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052811
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032861) is tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)CCC)N(C#C)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is ZFQRWHKFDDFWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-8-11-17(4)26-22(30)21(19-14-12-18(9-2)13-15-19)28(10-3)23(31)20(16-29)27-24(32)33-25(5,6)7/h2-3,12-15,17,20-21,29H,8,11,16H2,1,4-7H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).