5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide

C28H34FN5O4 — CID 156907372

IUPAC5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide
SMILESC=C(N[C@H](C=O)CC1CCNC1=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cncc(F)c1)C(C)C
InChIInChI=1S/C28H34FN5O4/c1-17(2)25(34-27(37)21-12-22(29)15-30-14-21)28(38)33-24(11-19-7-5-4-6-8-19)18(3)32-23(16-35)13-20-9-10-31-26(20)36/h4-8,12,14-17,20,23-25,32H,3,9-11,13H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/t20?,23-,24-,25-/m0/s1
InChIKeyMQDKRIUXDYNTPN-FQNOENOBSA-N
MW523.61 g/mol
LogP1.90
Rot. Bonds13

About 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide

5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide (PubChem CID 156907372) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide
PubChem CID156907372
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Name5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide
SMILESC=C(N[C@H](C=O)CC1CCNC1=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cncc(F)c1)C(C)C
InChIInChI=1S/C28H34FN5O4/c1-17(2)25(34-27(37)21-12-22(29)15-30-14-21)28(38)33-24(11-19-7-5-4-6-8-19)18(3)32-23(16-35)13-20-9-10-31-26(20)36/h4-8,12,14-17,20,23-25,32H,3,9-11,13H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/t20?,23-,24-,25-/m0/s1
InChIKeyMQDKRIUXDYNTPN-FQNOENOBSA-N
XLogP1.90
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide (CID 156907372) is 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide is C=C(N[C@H](C=O)CC1CCNC1=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cncc(F)c1)C(C)C.
What is the InChIKey of 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide?
The InChIKey is MQDKRIUXDYNTPN-FQNOENOBSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-17(2)25(34-27(37)21-12-22(29)15-30-14-21)28(38)33-24(11-19-7-5-4-6-8-19)18(3)32-23(16-35)13-20-9-10-31-26(20)36/h4-8,12,14-17,20,23-25,32H,3,9-11,13H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)/t20?,23-,24-,25-/m0/s1.
What are the key properties of 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide?
5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 1.90, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]butan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 156907372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).