tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate

C27H28ClN5O3 — CID 87841234

IUPACtert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate
SMILESCc1[nH]nc2ccc(-c3cc(N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc4ccccc4)cnc3Cl)cc12
InChIInChI=1S/C27H28ClN5O3/c1-16-20-13-18(10-11-23(20)32-31-16)21-14-19(15-30-24(21)28)33(26(35)36-27(2,3)4)25(34)22(29)12-17-8-6-5-7-9-17/h5-11,13-15,22H,12,29H2,1-4H3,(H,31,32)/t22-/m0/s1
InChIKeyZERZTKCASPDQTF-QFIPXVFZSA-N
MW506.01 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate

tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate (PubChem CID 87841234) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate
PubChem CID87841234
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Nametert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate
SMILESCc1[nH]nc2ccc(-c3cc(N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc4ccccc4)cnc3Cl)cc12
InChIInChI=1S/C27H28ClN5O3/c1-16-20-13-18(10-11-23(20)32-31-16)21-14-19(15-30-24(21)28)33(26(35)36-27(2,3)4)25(34)22(29)12-17-8-6-5-7-9-17/h5-11,13-15,22H,12,29H2,1-4H3,(H,31,32)/t22-/m0/s1
InChIKeyZERZTKCASPDQTF-QFIPXVFZSA-N
XLogP5.42
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-amino-3-phenylpropyl]-N-[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]acetamide
CID 10092344
(2S)-1-[[6-methyl-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
CID 11516274
tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate
CID 69081061
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
(2S)-1-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid
CID 44529750
4-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-1-phenylbutan-2-amine
CID 20744876
2-[5-[(2S)-2-amino-3-phenylpropoxy]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]-4-fluorophenol
CID 135971439
tert-butyl N-[(2S)-1-(3,5-dichlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate
CID 16732566
[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 87717838
(2R)-2-amino-N-(6-chloro-5-methyl-3-pyridinyl)-3-phenylpropanamide
CID 103797011
tert-butyl N-[(2S)-1-(3-chloro-4-fluorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-yl]carbamate
CID 16732563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate (CID 87841234) is tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate is Cc1[nH]nc2ccc(-c3cc(N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc4ccccc4)cnc3Cl)cc12.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate?
The InChIKey is ZERZTKCASPDQTF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-16-20-13-18(10-11-23(20)32-31-16)21-14-19(15-30-24(21)28)33(26(35)36-27(2,3)4)25(34)22(29)12-17-8-6-5-7-9-17/h5-11,13-15,22H,12,29H2,1-4H3,(H,31,32)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate?
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate has a molecular weight of 506.01 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 87841234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).