trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate

C31H47N3O5 — CID 138550554

IUPACtrans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N1
InChIInChI=1S/C31H47N3O5/c1-31(2,3)39-30(38)24-18-13-8-6-4-5-7-9-14-20-27(35)32-25(29(37)33-24)22-28(36)34-21-15-19-26(34)23-16-11-10-12-17-23/h10-12,16-17,24-26H,4-9,13-15,18-22H2,1-3H3,(H,32,35)(H,33,37)/t24-,25-,26+/m0/s1
InChIKeyZCKZXIUBGKRZKD-KKUQBAQOSA-N
MW541.73 g/mol
LogP4.97
Rot. Bonds4

About trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate

trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate (PubChem CID 138550554) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate
PubChem CID138550554
Molecular FormulaC31H47N3O5
Molecular Weight541.73 g/mol
Exact Mass541.35
IUPAC Nametrans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N1
InChIInChI=1S/C31H47N3O5/c1-31(2,3)39-30(38)24-18-13-8-6-4-5-7-9-14-20-27(35)32-25(29(37)33-24)22-28(36)34-21-15-19-26(34)23-16-11-10-12-17-23/h10-12,16-17,24-26H,4-9,13-15,18-22H2,1-3H3,(H,32,35)(H,33,37)/t24-,25-,26+/m0/s1
InChIKeyZCKZXIUBGKRZKD-KKUQBAQOSA-N
XLogP4.97
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate with MolForge

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Related Compounds

trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid
CID 138550520
trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione
CID 138550100
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
2-methoxy-2-methyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 103029058
5-(2-cyclopentylacetyl)-4-phenyl-1,5-diazecan-2-one
CID 110200135
tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 14504091
tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate
CID 123371593
(5R)-5-[(2S)-2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94838688
(5R)-5-[2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 75467126
(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 40854624
tert-butyl (2S,6R)-6-phenylpiperidine-2-carboxylate
CID 10659095

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate?
The IUPAC name of trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate (CID 138550554) is trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate.
What is the SMILES notation for trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate?
The canonical SMILES for trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N1.
What is the InChIKey of trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate?
The InChIKey is ZCKZXIUBGKRZKD-KKUQBAQOSA-N. The full InChI is InChI=1S/C31H47N3O5/c1-31(2,3)39-30(38)24-18-13-8-6-4-5-7-9-14-20-27(35)32-25(29(37)33-24)22-28(36)34-21-15-19-26(34)23-16-11-10-12-17-23/h10-12,16-17,24-26H,4-9,13-15,18-22H2,1-3H3,(H,32,35)(H,33,37)/t24-,25-,26+/m0/s1.
What are the key properties of trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate?
trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate has a molecular weight of 541.73 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate is sourced from PubChem (CID 138550554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).