tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C29H45N3O4 — CID 18014335

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
InChIInChI=1S/C29H45N3O4/c1-10-12-19-30-26(33)25(24-17-15-23(11-2)16-18-24)32(21(5)14-13-20(3)4)27(34)22(6)31-28(35)36-29(7,8)9/h2,15-18,20-22,25H,10,12-14,19H2,1,3-9H3,(H,30,33)(H,31,35)
InChIKeyKKVXQDDORUVOEL-UHFFFAOYSA-N
MW499.70 g/mol
LogP5.19
Rot. Bonds12

About tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014335) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18014335
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
InChIInChI=1S/C29H45N3O4/c1-10-12-19-30-26(33)25(24-17-15-23(11-2)16-18-24)32(21(5)14-13-20(3)4)27(34)22(6)31-28(35)36-29(7,8)9/h2,15-18,20-22,25H,10,12-14,19H2,1,3-9H3,(H,30,33)(H,31,35)
InChIKeyKKVXQDDORUVOEL-UHFFFAOYSA-N
XLogP5.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.19
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

methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18014347
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
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211727
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014338
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014340
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011487
ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
CID 18059946
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013481
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18012922
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048543
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-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18014335) is tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCCCC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KKVXQDDORUVOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-10-12-19-30-26(33)25(24-17-15-23(11-2)16-18-24)32(21(5)14-13-20(3)4)27(34)22(6)31-28(35)36-29(7,8)9/h2,15-18,20-22,25H,10,12-14,19H2,1,3-9H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 499.70 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).