(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride

C30H41ClN4O3 — CID 45263512

IUPAC(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C30H40N4O3.ClH/c1-29(2,31)28(37)33-25(15-9-12-21-10-5-4-6-11-21)27(36)34-18-16-30(17-19-34)20-23(26(35)32-3)22-13-7-8-14-24(22)30;/h4-8,10-11,13-14,23,25H,9,12,15-20,31H2,1-3H3,(H,32,35)(H,33,37);1H/t23-,25-;/m1./s1
InChIKeyZKSMDKXZGWEHMJ-ZHEQYFEDSA-N
MW541.14 g/mol
LogP3.45
Rot. Bonds8

About (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride

(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (PubChem CID 45263512) has the molecular formula C30H41ClN4O3 and a molecular weight of 541.14 g/mol. Its IUPAC name is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
PubChem CID45263512
Molecular FormulaC30H41ClN4O3
Molecular Weight541.14 g/mol
Exact Mass540.29
IUPAC Name(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C30H40N4O3.ClH/c1-29(2,31)28(37)33-25(15-9-12-21-10-5-4-6-11-21)27(36)34-18-16-30(17-19-34)20-23(26(35)32-3)22-13-7-8-14-24(22)30;/h4-8,10-11,13-14,23,25H,9,12,15-20,31H2,1-3H3,(H,32,35)(H,33,37);1H/t23-,25-;/m1./s1
InChIKeyZKSMDKXZGWEHMJ-ZHEQYFEDSA-N
XLogP3.45
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.14
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
The IUPAC name of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (CID 45263512) is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride.
What is the SMILES notation for (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
The canonical SMILES for (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is CNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl.
What is the InChIKey of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
The InChIKey is ZKSMDKXZGWEHMJ-ZHEQYFEDSA-N. The full InChI is InChI=1S/C30H40N4O3.ClH/c1-29(2,31)28(37)33-25(15-9-12-21-10-5-4-6-11-21)27(36)34-18-16-30(17-19-34)20-23(26(35)32-3)22-13-7-8-14-24(22)30;/h4-8,10-11,13-14,23,25H,9,12,15-20,31H2,1-3H3,(H,32,35)(H,33,37);1H/t23-,25-;/m1./s1.
What are the key properties of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride has a molecular weight of 541.14 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is sourced from PubChem (CID 45263512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).