N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C30H43N3O4 — CID 46204457

IUPACN-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H43N3O4/c1-20(2)16-25(27(34)17-22(5)28(35)31-19-21(3)4)32-30(37)26(18-23-12-8-6-9-13-23)33-29(36)24-14-10-7-11-15-24/h6-15,20-22,25-27,34H,16-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t22-,25+,26+,27+/m1/s1
InChIKeyOGTQHYNUUOXINS-IKPAXAHWSA-N
MW509.69 g/mol
LogP3.72
Rot. Bonds14

About N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 46204457) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID46204457
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC NameN-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H43N3O4/c1-20(2)16-25(27(34)17-22(5)28(35)31-19-21(3)4)32-30(37)26(18-23-12-8-6-9-13-23)33-29(36)24-14-10-7-11-15-24/h6-15,20-22,25-27,34H,16-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t22-,25+,26+,27+/m1/s1
InChIKeyOGTQHYNUUOXINS-IKPAXAHWSA-N
XLogP3.72
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 46204457) is N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is OGTQHYNUUOXINS-IKPAXAHWSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-20(2)16-25(27(34)17-22(5)28(35)31-19-21(3)4)32-30(37)26(18-23-12-8-6-9-13-23)33-29(36)24-14-10-7-11-15-24/h6-15,20-22,25-27,34H,16-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t22-,25+,26+,27+/m1/s1.
What are the key properties of N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 509.69 g/mol, XLogP of 3.72, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 46204457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).