N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide

C36H47N5O5S — CID 155550509

IUPACN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIInChI=1S/C36H47N5O5S/c1-24(2)19-32(35(43)39-30(17-18-47(5,45)46)21-26-11-13-27(22-37)14-12-26)41-36(44)33(20-25(3)4)40-34(42)29-15-16-31(38-23-29)28-9-7-6-8-10-28/h6-18,23-25,30,32-33H,19-22,37H2,1-5H3,(H,39,43)(H,40,42)(H,41,44)/b18-17+/t30-,32+,33+/m1/s1
InChIKeyNDVPAPQGOZGJQP-DPSBBIDJSA-N
MW661.87 g/mol
LogP4.17
Rot. Bonds16

About N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide

N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide (PubChem CID 155550509) has the molecular formula C36H47N5O5S and a molecular weight of 661.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide
PubChem CID155550509
Molecular FormulaC36H47N5O5S
Molecular Weight661.87 g/mol
Exact Mass661.33
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIInChI=1S/C36H47N5O5S/c1-24(2)19-32(35(43)39-30(17-18-47(5,45)46)21-26-11-13-27(22-37)14-12-26)41-36(44)33(20-25(3)4)40-34(42)29-15-16-31(38-23-29)28-9-7-6-8-10-28/h6-18,23-25,30,32-33H,19-22,37H2,1-5H3,(H,39,43)(H,40,42)(H,41,44)/b18-17+/t30-,32+,33+/m1/s1
InChIKeyNDVPAPQGOZGJQP-DPSBBIDJSA-N
XLogP4.17
TPSA160.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.87
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide with MolForge

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Related Compounds

benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 155529708
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide
CID 10188113
4-(aminomethyl)-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 43699907
N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485
(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide
CID 134460968
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
N-[(2S)-1-[[(2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54508039
2-[[6-(4-dibenzofuran-4-ylphenyl)pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 69298204
propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
CID 119326016

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide (CID 155550509) is N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide is CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide?
The InChIKey is NDVPAPQGOZGJQP-DPSBBIDJSA-N. The full InChI is InChI=1S/C36H47N5O5S/c1-24(2)19-32(35(43)39-30(17-18-47(5,45)46)21-26-11-13-27(22-37)14-12-26)41-36(44)33(20-25(3)4)40-34(42)29-15-16-31(38-23-29)28-9-7-6-8-10-28/h6-18,23-25,30,32-33H,19-22,37H2,1-5H3,(H,39,43)(H,40,42)(H,41,44)/b18-17+/t30-,32+,33+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide has a molecular weight of 661.87 g/mol, XLogP of 4.17, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide is sourced from PubChem (CID 155550509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).