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

C27H41N5O3S — CID 23647390

IUPACN-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)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(C)S(C)(=O)=O)c1
InChIInChI=1S/C27H41N5O3S/c1-6-7-13-23(28)24(15-20-11-9-8-10-12-20)29-27(33)21-16-25(31(3)18-22-14-19(22)2)30-26(17-21)32(4)36(5,34)35/h8-12,16-17,19,22-24H,6-7,13-15,18,28H2,1-5H3,(H,29,33)/t19-,22+,23-,24-/m0/s1
InChIKeyBKPZGMYGZNAAMM-UQAQOTMJSA-N
MW515.72 g/mol
LogP3.43
Rot. Bonds13

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

N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 23647390) has the molecular formula C27H41N5O3S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)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-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID23647390
Molecular FormulaC27H41N5O3S
Molecular Weight515.72 g/mol
Exact Mass515.29
IUPAC NameN-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)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(C)S(C)(=O)=O)c1
InChIInChI=1S/C27H41N5O3S/c1-6-7-13-23(28)24(15-20-11-9-8-10-12-20)29-27(33)21-16-25(31(3)18-22-14-19(22)2)30-26(17-21)32(4)36(5,34)35/h8-12,16-17,19,22-24H,6-7,13-15,18,28H2,1-5H3,(H,29,33)/t19-,22+,23-,24-/m0/s1
InChIKeyBKPZGMYGZNAAMM-UQAQOTMJSA-N
XLogP3.43
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 53.43
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-[methyl(methylsulfonyl)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-[methyl(methylsulfonyl)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-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (CID 23647390) is N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)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-[methyl(methylsulfonyl)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-[methyl(methylsulfonyl)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(C)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-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is BKPZGMYGZNAAMM-UQAQOTMJSA-N. The full InChI is InChI=1S/C27H41N5O3S/c1-6-7-13-23(28)24(15-20-11-9-8-10-12-20)29-27(33)21-16-25(31(3)18-22-14-19(22)2)30-26(17-21)32(4)36(5,34)35/h8-12,16-17,19,22-24H,6-7,13-15,18,28H2,1-5H3,(H,29,33)/t19-,22+,23-,24-/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-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 515.72 g/mol, XLogP of 3.43, 13 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-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 23647390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).