2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride

C45H57ClF3N9O6 — CID 87836702

IUPAC2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride
SMILESCc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C3)c[nH]c2c1.Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1.Cl
InChIInChI=1S/C24H26F3N5O3.C21H30N4O3.ClH/c1-14-2-4-18-15(10-29-21(18)8-14)12-32-7-6-16(13-32)31-22(33)11-30-23(34)19-9-17(3-5-20(19)28)35-24(25,26)27;1-14-5-6-17-15(10-22-18(17)9-14)12-25-8-7-16(13-25)24-19(26)11-23-20(27)28-21(2,3)4;/h2-5,8-10,16,29H,6-7,11-13,28H2,1H3,(H,30,34)(H,31,33);5-6,9-10,16,22H,7-8,11-13H2,1-4H3,(H,23,27)(H,24,26);1H/t2*16-;/m11./s1
InChIKeyGLHWIDATKJBVAG-XQAUMGQKSA-N
MW912.45 g/mol
LogP6.19
Rot. Bonds12

About 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride

2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride (PubChem CID 87836702) has the molecular formula C45H57ClF3N9O6 and a molecular weight of 912.45 g/mol. Its IUPAC name is 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride
PubChem CID87836702
Molecular FormulaC45H57ClF3N9O6
Molecular Weight912.45 g/mol
Exact Mass911.41
IUPAC Name2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride
SMILESCc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C3)c[nH]c2c1.Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1.Cl
InChIInChI=1S/C24H26F3N5O3.C21H30N4O3.ClH/c1-14-2-4-18-15(10-29-21(18)8-14)12-32-7-6-16(13-32)31-22(33)11-30-23(34)19-9-17(3-5-20(19)28)35-24(25,26)27;1-14-5-6-17-15(10-22-18(17)9-14)12-25-8-7-16(13-25)24-19(26)11-23-20(27)28-21(2,3)4;/h2-5,8-10,16,29H,6-7,11-13,28H2,1H3,(H,30,34)(H,31,33);5-6,9-10,16,22H,7-8,11-13H2,1-4H3,(H,23,27)(H,24,26);1H/t2*16-;/m11./s1
InChIKeyGLHWIDATKJBVAG-XQAUMGQKSA-N
XLogP6.19
TPSA198.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.45
LogP ≤ 56.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride?
The IUPAC name of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride (CID 87836702) is 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride.
What is the SMILES notation for 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride?
The canonical SMILES for 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride is Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C3)c[nH]c2c1.Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1.Cl.
What is the InChIKey of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride?
The InChIKey is GLHWIDATKJBVAG-XQAUMGQKSA-N. The full InChI is InChI=1S/C24H26F3N5O3.C21H30N4O3.ClH/c1-14-2-4-18-15(10-29-21(18)8-14)12-32-7-6-16(13-32)31-22(33)11-30-23(34)19-9-17(3-5-20(19)28)35-24(25,26)27;1-14-5-6-17-15(10-22-18(17)9-14)12-25-8-7-16(13-25)24-19(26)11-23-20(27)28-21(2,3)4;/h2-5,8-10,16,29H,6-7,11-13,28H2,1H3,(H,30,34)(H,31,33);5-6,9-10,16,22H,7-8,11-13H2,1-4H3,(H,23,27)(H,24,26);1H/t2*16-;/m11./s1.
What are the key properties of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride?
2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride has a molecular weight of 912.45 g/mol, XLogP of 6.19, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide;tert-butyl N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamate;hydrochloride is sourced from PubChem (CID 87836702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).