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

C32H43ClN4O3 — CID 45263515

IUPAC(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
SMILESC=CCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C32H42N4O3.ClH/c1-4-19-34-28(37)25-22-32(26-15-9-8-14-24(25)26)17-20-36(21-18-32)29(38)27(35-30(39)31(2,3)33)16-10-13-23-11-6-5-7-12-23;/h4-9,11-12,14-15,25,27H,1,10,13,16-22,33H2,2-3H3,(H,34,37)(H,35,39);1H/t25-,27-;/m1./s1
InChIKeyVLRRDVUCPNBQRM-MKOQQXGASA-N
MW567.17 g/mol
LogP4.00
Rot. Bonds10

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

(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (PubChem CID 45263515) has the molecular formula C32H43ClN4O3 and a molecular weight of 567.17 g/mol. Its IUPAC name is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-prop-2-enylspiro[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-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
PubChem CID45263515
Molecular FormulaC32H43ClN4O3
Molecular Weight567.17 g/mol
Exact Mass566.30
IUPAC Name(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
SMILESC=CCNC(=O)[C@@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIInChI=1S/C32H42N4O3.ClH/c1-4-19-34-28(37)25-22-32(26-15-9-8-14-24(25)26)17-20-36(21-18-32)29(38)27(35-30(39)31(2,3)33)16-10-13-23-11-6-5-7-12-23;/h4-9,11-12,14-15,25,27H,1,10,13,16-22,33H2,2-3H3,(H,34,37)(H,35,39);1H/t25-,27-;/m1./s1
InChIKeyVLRRDVUCPNBQRM-MKOQQXGASA-N
XLogP4.00
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.17
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-prop-2-enylspiro[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-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (CID 45263515) is (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-prop-2-enylspiro[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-prop-2-enylspiro[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-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is C=CCNC(=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-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
The InChIKey is VLRRDVUCPNBQRM-MKOQQXGASA-N. The full InChI is InChI=1S/C32H42N4O3.ClH/c1-4-19-34-28(37)25-22-32(26-15-9-8-14-24(25)26)17-20-36(21-18-32)29(38)27(35-30(39)31(2,3)33)16-10-13-23-11-6-5-7-12-23;/h4-9,11-12,14-15,25,27H,1,10,13,16-22,33H2,2-3H3,(H,34,37)(H,35,39);1H/t25-,27-;/m1./s1.
What are the key properties of (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?
(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride has a molecular weight of 567.17 g/mol, XLogP of 4.00, 10 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-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is sourced from PubChem (CID 45263515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).