N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide

C29H29N5O2S — CID 11591586

IUPACN-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide
SMILESCc1[nH]nc2ccc(-c3cc(N(C[C@@H](N)Cc4ccccc4)S(C)(=O)=O)cnc3-c3ccccc3)cc12
InChIInChI=1S/C29H29N5O2S/c1-20-26-16-23(13-14-28(26)33-32-20)27-17-25(18-31-29(27)22-11-7-4-8-12-22)34(37(2,35)36)19-24(30)15-21-9-5-3-6-10-21/h3-14,16-18,24H,15,19,30H2,1-2H3,(H,32,33)/t24-/m0/s1
InChIKeyTUIWYEGKILDRHU-DEOSSOPVSA-N
MW511.65 g/mol
LogP4.94
Rot. Bonds8

About N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide

N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide (PubChem CID 11591586) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide
PubChem CID11591586
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC NameN-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide
SMILESCc1[nH]nc2ccc(-c3cc(N(C[C@@H](N)Cc4ccccc4)S(C)(=O)=O)cnc3-c3ccccc3)cc12
InChIInChI=1S/C29H29N5O2S/c1-20-26-16-23(13-14-28(26)33-32-20)27-17-25(18-31-29(27)22-11-7-4-8-12-22)34(37(2,35)36)19-24(30)15-21-9-5-3-6-10-21/h3-14,16-18,24H,15,19,30H2,1-2H3,(H,32,33)/t24-/m0/s1
InChIKeyTUIWYEGKILDRHU-DEOSSOPVSA-N
XLogP4.94
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide (CID 11591586) is N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide is Cc1[nH]nc2ccc(-c3cc(N(C[C@@H](N)Cc4ccccc4)S(C)(=O)=O)cnc3-c3ccccc3)cc12.
What is the InChIKey of N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide?
The InChIKey is TUIWYEGKILDRHU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-20-26-16-23(13-14-28(26)33-32-20)27-17-25(18-31-29(27)22-11-7-4-8-12-22)34(37(2,35)36)19-24(30)15-21-9-5-3-6-10-21/h3-14,16-18,24H,15,19,30H2,1-2H3,(H,32,33)/t24-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide?
N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide has a molecular weight of 511.65 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 11591586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).