tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate

C46H58N4O5 — CID 56955505

IUPACtert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate
SMILESC[C@H](NCC(=O)N(CCC(=O)N(CC(=O)N(CCC(=O)OC(C)(C)C)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H58N4O5/c1-34(38-20-12-8-13-21-38)47-32-43(52)48(35(2)39-22-14-9-15-23-39)30-28-42(51)50(37(4)41-26-18-11-19-27-41)33-44(53)49(31-29-45(54)55-46(5,6)7)36(3)40-24-16-10-17-25-40/h8-27,34-37,47H,28-33H2,1-7H3/t34-,35-,36-,37-/m0/s1
InChIKeyYKRPFJUUHNOPBX-BQYLNSIHSA-N
MW746.99 g/mol
LogP8.23
Rot. Bonds18

About tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate

tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 56955505) has the molecular formula C46H58N4O5 and a molecular weight of 746.99 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate
PubChem CID56955505
Molecular FormulaC46H58N4O5
Molecular Weight746.99 g/mol
Exact Mass746.44
IUPAC Nametert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate
SMILESC[C@H](NCC(=O)N(CCC(=O)N(CC(=O)N(CCC(=O)OC(C)(C)C)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H58N4O5/c1-34(38-20-12-8-13-21-38)47-32-43(52)48(35(2)39-22-14-9-15-23-39)30-28-42(51)50(37(4)41-26-18-11-19-27-41)33-44(53)49(31-29-45(54)55-46(5,6)7)36(3)40-24-16-10-17-25-40/h8-27,34-37,47H,28-33H2,1-7H3/t34-,35-,36-,37-/m0/s1
InChIKeyYKRPFJUUHNOPBX-BQYLNSIHSA-N
XLogP8.23
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate
CID 102420266
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
CID 97017592
N,N-dimethyl-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 28564746
3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265
tert-butyl N-ethyl-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 103716862
2-(1-phenylethylamino)-N,N-dipropylacetamide
CID 54815250
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
CID 177226056
N,N-diphenyl-2-(1-phenylethylamino)acetamide
CID 68968814
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
CID 81361338
N-[2-[[2-[[2-[[2-[[2-[[2-(methylamino)-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]-2-(prop-2-ynylamino)acetamide
CID 135026326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate (CID 56955505) is tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate is C[C@H](NCC(=O)N(CCC(=O)N(CC(=O)N(CCC(=O)OC(C)(C)C)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate?
The InChIKey is YKRPFJUUHNOPBX-BQYLNSIHSA-N. The full InChI is InChI=1S/C46H58N4O5/c1-34(38-20-12-8-13-21-38)47-32-43(52)48(35(2)39-22-14-9-15-23-39)30-28-42(51)50(37(4)41-26-18-11-19-27-41)33-44(53)49(31-29-45(54)55-46(5,6)7)36(3)40-24-16-10-17-25-40/h8-27,34-37,47H,28-33H2,1-7H3/t34-,35-,36-,37-/m0/s1.
What are the key properties of tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate?
tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 746.99 g/mol, XLogP of 8.23, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 56955505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).