[1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate

C30H43N5O3 — CID 67872282

IUPAC[1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate
SMILESCCCCCCCCC(C)CC(Cc1[nH]nc2ccccc12)(OC(N)=O)C(=O)NCC(N)c1ccccc1
InChIInChI=1S/C30H43N5O3/c1-3-4-5-6-7-9-14-22(2)19-30(38-29(32)37,20-27-24-17-12-13-18-26(24)34-35-27)28(36)33-21-25(31)23-15-10-8-11-16-23/h8,10-13,15-18,22,25H,3-7,9,14,19-21,31H2,1-2H3,(H2,32,37)(H,33,36)(H,34,35)
InChIKeyBFFLNVRXMWUFOM-UHFFFAOYSA-N
MW521.71 g/mol
LogP5.53
Rot. Bonds16

About [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate

[1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate (PubChem CID 67872282) has the molecular formula C30H43N5O3 and a molecular weight of 521.71 g/mol. Its IUPAC name is [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate
PubChem CID67872282
Molecular FormulaC30H43N5O3
Molecular Weight521.71 g/mol
Exact Mass521.34
IUPAC Name[1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate
SMILESCCCCCCCCC(C)CC(Cc1[nH]nc2ccccc12)(OC(N)=O)C(=O)NCC(N)c1ccccc1
InChIInChI=1S/C30H43N5O3/c1-3-4-5-6-7-9-14-22(2)19-30(38-29(32)37,20-27-24-17-12-13-18-26(24)34-35-27)28(36)33-21-25(31)23-15-10-8-11-16-23/h8,10-13,15-18,22,25H,3-7,9,14,19-21,31H2,1-2H3,(H2,32,37)(H,33,36)(H,34,35)
InChIKeyBFFLNVRXMWUFOM-UHFFFAOYSA-N
XLogP5.53
TPSA136.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 67872187
N-(2-amino-2-phenylethyl)hexanamide
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[3-(2H-indazol-3-yl)-1-oxo-1-(1-phenylethylamino)propan-2-yl] carbamate
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3-methyl-1-phenylundecan-1-amine
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N-(2-amino-2-phenylethyl)pentanamide
CID 63120587
N-(2-amino-2-phenylethyl)-2,2-dimethylpropanamide;hydrochloride
CID 119529465
chloromethane;1-phenyltridecan-1-amine
CID 175245788
4-amino-N-octan-2-yl-4-phenylbutanamide
CID 63323854
1-phenyldecan-1-amine
CID 43175860
(2S)-2-amino-N-octan-2-yl-2-phenylacetamide
CID 104897331
1-phenylethyl 2-butyloctanoate
CID 129279140

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate?
The IUPAC name of [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate (CID 67872282) is [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate.
What is the SMILES notation for [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate?
The canonical SMILES for [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate is CCCCCCCCC(C)CC(Cc1[nH]nc2ccccc12)(OC(N)=O)C(=O)NCC(N)c1ccccc1.
What is the InChIKey of [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate?
The InChIKey is BFFLNVRXMWUFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O3/c1-3-4-5-6-7-9-14-22(2)19-30(38-29(32)37,20-27-24-17-12-13-18-26(24)34-35-27)28(36)33-21-25(31)23-15-10-8-11-16-23/h8,10-13,15-18,22,25H,3-7,9,14,19-21,31H2,1-2H3,(H2,32,37)(H,33,36)(H,34,35).
What are the key properties of [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate?
[1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate has a molecular weight of 521.71 g/mol, XLogP of 5.53, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-2-phenylethyl)amino]-2-(2H-indazol-3-ylmethyl)-4-methyl-1-oxododecan-2-yl] carbamate is sourced from PubChem (CID 67872282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).