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

C22H31N5O3S — CID 16748451

IUPACN-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESC[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C22H31N5O3S/c1-15-9-18(15)14-24-20-11-17(12-21(26-20)27(2)31(3,29)30)22(28)25-19(13-23)10-16-7-5-4-6-8-16/h4-8,11-12,15,18-19H,9-10,13-14,23H2,1-3H3,(H,24,26)(H,25,28)/t15-,18+,19-/m0/s1
InChIKeyYVDYUARNOWTGPV-IPELMVKDSA-N
MW445.59 g/mol
LogP1.85
Rot. Bonds10

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

N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 16748451) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID16748451
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESC[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C22H31N5O3S/c1-15-9-18(15)14-24-20-11-17(12-21(26-20)27(2)31(3,29)30)22(28)25-19(13-23)10-16-7-5-4-6-8-16/h4-8,11-12,15,18-19H,9-10,13-14,23H2,1-3H3,(H,24,26)(H,25,28)/t15-,18+,19-/m0/s1
InChIKeyYVDYUARNOWTGPV-IPELMVKDSA-N
XLogP1.85
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (CID 16748451) is N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is C[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is YVDYUARNOWTGPV-IPELMVKDSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-15-9-18(15)14-24-20-11-17(12-21(26-20)27(2)31(3,29)30)22(28)25-19(13-23)10-16-7-5-4-6-8-16/h4-8,11-12,15,18-19H,9-10,13-14,23H2,1-3H3,(H,24,26)(H,25,28)/t15-,18+,19-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 16748451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).