N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide

C28H28N2O2 — CID 30693866

IUPACN-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide
SMILESC[C@@H](CC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-18(30-28(32)19-9-3-2-4-10-19)15-26(31)29-17-20-16-25-21-11-5-7-13-23(21)27(20)24-14-8-6-12-22(24)25/h2-14,18,20,25,27H,15-17H2,1H3,(H,29,31)(H,30,32)/t18-,20-,25?,27?/m0/s1
InChIKeyUTFFNRLGBKWHMU-RARWEQBVSA-N
MW424.54 g/mol
LogP4.61
Rot. Bonds6

About N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide

N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide (PubChem CID 30693866) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide
PubChem CID30693866
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC NameN-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide
SMILESC[C@@H](CC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-18(30-28(32)19-9-3-2-4-10-19)15-26(31)29-17-20-16-25-21-11-5-7-13-23(21)27(20)24-14-8-6-12-22(24)25/h2-14,18,20,25,27H,15-17H2,1H3,(H,29,31)(H,30,32)/t18-,20-,25?,27?/m0/s1
InChIKeyUTFFNRLGBKWHMU-RARWEQBVSA-N
XLogP4.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2R)-4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 51648995
N-[4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 24667186
4-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 5298348
2-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide
CID 42940509
4-methylsulfonyl-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzamide
CID 25496478
2-(methylamino)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide;hydrochloride
CID 119689610
(2R)-2-amino-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide;hydrochloride
CID 119271324
2-(2-methoxyphenyl)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide
CID 24655876
(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]propanamide
CID 31826214
2-(cyclopropylmethylamino)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide
CID 119689613
N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-2-thiophen-2-ylacetamide
CID 46553517
N-[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-4-oxobutan-2-yl]benzamide
CID 111425941

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide (CID 30693866) is N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide is C[C@@H](CC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is UTFFNRLGBKWHMU-RARWEQBVSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-18(30-28(32)19-9-3-2-4-10-19)15-26(31)29-17-20-16-25-21-11-5-7-13-23(21)27(20)24-14-8-6-12-22(24)25/h2-14,18,20,25,27H,15-17H2,1H3,(H,29,31)(H,30,32)/t18-,20-,25?,27?/m0/s1.
What are the key properties of N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide?
N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 424.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 30693866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).