N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide

C29H45N5O3S — CID 23647391

IUPACN-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
SMILESCCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(CCC)S(C)(=O)=O)c1
InChIInChI=1S/C29H45N5O3S/c1-6-8-14-25(30)26(17-22-12-10-9-11-13-22)31-29(35)23-18-27(33(4)20-24-16-21(24)3)32-28(19-23)34(15-7-2)38(5,36)37/h9-13,18-19,21,24-26H,6-8,14-17,20,30H2,1-5H3,(H,31,35)/t21-,24+,25-,26-/m0/s1
InChIKeyWRGYTFATDFTUGF-QUKDMSEQSA-N
MW543.78 g/mol
LogP4.21
Rot. Bonds15

About N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide

N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide (PubChem CID 23647391) has the molecular formula C29H45N5O3S and a molecular weight of 543.78 g/mol. Its IUPAC name is N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
PubChem CID23647391
Molecular FormulaC29H45N5O3S
Molecular Weight543.78 g/mol
Exact Mass543.32
IUPAC NameN-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
SMILESCCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(CCC)S(C)(=O)=O)c1
InChIInChI=1S/C29H45N5O3S/c1-6-8-14-25(30)26(17-22-12-10-9-11-13-22)31-29(35)23-18-27(33(4)20-24-16-21(24)3)32-28(19-23)34(15-7-2)38(5,36)37/h9-13,18-19,21,24-26H,6-8,14-17,20,30H2,1-5H3,(H,31,35)/t21-,24+,25-,26-/m0/s1
InChIKeyWRGYTFATDFTUGF-QUKDMSEQSA-N
XLogP4.21
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.78
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide (CID 23647391) is N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide is CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(CCC)S(C)(=O)=O)c1.
What is the InChIKey of N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The InChIKey is WRGYTFATDFTUGF-QUKDMSEQSA-N. The full InChI is InChI=1S/C29H45N5O3S/c1-6-8-14-25(30)26(17-22-12-10-9-11-13-22)31-29(35)23-18-27(33(4)20-24-16-21(24)3)32-28(19-23)34(15-7-2)38(5,36)37/h9-13,18-19,21,24-26H,6-8,14-17,20,30H2,1-5H3,(H,31,35)/t21-,24+,25-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide has a molecular weight of 543.78 g/mol, XLogP of 4.21, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 23647391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).