trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide

C33H43FN4O5 — CID 138550105

IUPACtrans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide
SMILESO=C1CCCCCCCCOC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
InChIInChI=1S/C33H43FN4O5/c34-26-16-10-9-15-25(26)22-35-32(41)28-23-43-20-11-4-2-1-3-8-18-30(39)36-27(33(42)37-28)21-31(40)38-19-12-17-29(38)24-13-6-5-7-14-24/h5-7,9-10,13-16,27-29H,1-4,8,11-12,17-23H2,(H,35,41)(H,36,39)(H,37,42)/t27-,28-,29+/m0/s1
InChIKeyRDZIPDHEUKVJNQ-YTCPBCGMSA-N
MW594.73 g/mol
LogP3.93
Rot. Bonds6

About trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide

trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide (PubChem CID 138550105) has the molecular formula C33H43FN4O5 and a molecular weight of 594.73 g/mol. Its IUPAC name is trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide.

Molecular Properties

Compound Nametrans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide
PubChem CID138550105
Molecular FormulaC33H43FN4O5
Molecular Weight594.73 g/mol
Exact Mass594.32
IUPAC Nametrans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide
SMILESO=C1CCCCCCCCOC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1
InChIInChI=1S/C33H43FN4O5/c34-26-16-10-9-15-25(26)22-35-32(41)28-23-43-20-11-4-2-1-3-8-18-30(39)36-27(33(42)37-28)21-31(40)38-19-12-17-29(38)24-13-6-5-7-14-24/h5-7,9-10,13-16,27-29H,1-4,8,11-12,17-23H2,(H,35,41)(H,36,39)(H,37,42)/t27-,28-,29+/m0/s1
InChIKeyRDZIPDHEUKVJNQ-YTCPBCGMSA-N
XLogP3.93
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.73
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide?
The IUPAC name of trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide (CID 138550105) is trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide.
What is the SMILES notation for trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide?
The canonical SMILES for trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide is O=C1CCCCCCCCOC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2c2ccccc2)N1.
What is the InChIKey of trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide?
The InChIKey is RDZIPDHEUKVJNQ-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H43FN4O5/c34-26-16-10-9-15-25(26)22-35-32(41)28-23-43-20-11-4-2-1-3-8-18-30(39)36-27(33(42)37-28)21-31(40)38-19-12-17-29(38)24-13-6-5-7-14-24/h5-7,9-10,13-16,27-29H,1-4,8,11-12,17-23H2,(H,35,41)(H,36,39)(H,37,42)/t27-,28-,29+/m0/s1.
What are the key properties of trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide?
trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide has a molecular weight of 594.73 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,6S)-N-[(2-fluorophenyl)methyl]-5,8-dioxo-6-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1-oxa-4,7-diazacyclohexadecane-3-carboxamide is sourced from PubChem (CID 138550105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).