[(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid

C33H35N5O2 — CID 69132718

IUPAC[(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid
SMILESCc1[nH]nc2ccc(-c3cc(NC[C@@](Cc4ccccc4)(NC(=O)O)C(C)(C)C)cnc3-c3ccccc3)cc12
InChIInChI=1S/C33H35N5O2/c1-22-27-17-25(15-16-29(27)38-37-22)28-18-26(20-34-30(28)24-13-9-6-10-14-24)35-21-33(32(2,3)4,36-31(39)40)19-23-11-7-5-8-12-23/h5-18,20,35-36H,19,21H2,1-4H3,(H,37,38)(H,39,40)/t33-/m1/s1
InChIKeyXNMNOIOJRUSFQX-MGBGTMOVSA-N
MW533.68 g/mol
LogP7.31
Rot. Bonds8

About [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid

[(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid (PubChem CID 69132718) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid
PubChem CID69132718
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name[(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid
SMILESCc1[nH]nc2ccc(-c3cc(NC[C@@](Cc4ccccc4)(NC(=O)O)C(C)(C)C)cnc3-c3ccccc3)cc12
InChIInChI=1S/C33H35N5O2/c1-22-27-17-25(15-16-29(27)38-37-22)28-18-26(20-34-30(28)24-13-9-6-10-14-24)35-21-33(32(2,3)4,36-31(39)40)19-23-11-7-5-8-12-23/h5-18,20,35-36H,19,21H2,1-4H3,(H,37,38)(H,39,40)/t33-/m1/s1
InChIKeyXNMNOIOJRUSFQX-MGBGTMOVSA-N
XLogP7.31
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid (CID 69132718) is [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid is Cc1[nH]nc2ccc(-c3cc(NC[C@@](Cc4ccccc4)(NC(=O)O)C(C)(C)C)cnc3-c3ccccc3)cc12.
What is the InChIKey of [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid?
The InChIKey is XNMNOIOJRUSFQX-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-22-27-17-25(15-16-29(27)38-37-22)28-18-26(20-34-30(28)24-13-9-6-10-14-24)35-21-33(32(2,3)4,36-31(39)40)19-23-11-7-5-8-12-23/h5-18,20,35-36H,19,21H2,1-4H3,(H,37,38)(H,39,40)/t33-/m1/s1.
What are the key properties of [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid?
[(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid has a molecular weight of 533.68 g/mol, XLogP of 7.31, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzyl-3,3-dimethyl-1-[[5-(3-methyl-2H-indazol-5-yl)-6-phenyl-3-pyridinyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 69132718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).