tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H51N3O4 — CID 18025467

IUPACtert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCCC)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C32H51N3O4/c1-9-13-15-19-23-35(30(37)27(24(5)11-3)34-31(38)39-32(6,7)8)28(29(36)33-22-18-14-10-2)26-21-17-16-20-25(26)12-4/h4,16-17,20-21,24,27-28H,9-11,13-15,18-19,22-23H2,1-3,5-8H3,(H,33,36)(H,34,38)
InChIKeySRVAAFBAZHQPEV-UHFFFAOYSA-N
MW541.78 g/mol
LogP6.36
Rot. Bonds16

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025467) has the molecular formula C32H51N3O4 and a molecular weight of 541.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18025467
Molecular FormulaC32H51N3O4
Molecular Weight541.78 g/mol
Exact Mass541.39
IUPAC Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCCC)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C32H51N3O4/c1-9-13-15-19-23-35(30(37)27(24(5)11-3)34-31(38)39-32(6,7)8)28(29(36)33-22-18-14-10-2)26-21-17-16-20-25(26)12-4/h4,16-17,20-21,24,27-28H,9-11,13-15,18-19,22-23H2,1-3,5-8H3,(H,33,36)(H,34,38)
InChIKeySRVAAFBAZHQPEV-UHFFFAOYSA-N
XLogP6.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026033
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026318
tert-butyl N-[1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041427
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014922
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014067
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041425
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014065
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026041
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043133
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025375
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043419
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025467) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCCC)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SRVAAFBAZHQPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3O4/c1-9-13-15-19-23-35(30(37)27(24(5)11-3)34-31(38)39-32(6,7)8)28(29(36)33-22-18-14-10-2)26-21-17-16-20-25(26)12-4/h4,16-17,20-21,24,27-28H,9-11,13-15,18-19,22-23H2,1-3,5-8H3,(H,33,36)(H,34,38).
What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 541.78 g/mol, XLogP of 6.36, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).