2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide

C27H34ClN5O3 — CID 70661761

IUPAC2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](N)Cc3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C27H34ClN5O3/c1-2-14-30-24(34)18-32-19-33(22-6-4-3-5-7-22)27(26(32)36)12-15-31(16-13-27)25(35)23(29)17-20-8-10-21(28)11-9-20/h3-11,23H,2,12-19,29H2,1H3,(H,30,34)/t23-/m1/s1
InChIKeyJCQKELKRWZCKCE-HSZRJFAPSA-N
MW512.05 g/mol
LogP2.40
Rot. Bonds8

About 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide

2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide (PubChem CID 70661761) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide
PubChem CID70661761
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC Name2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](N)Cc3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C27H34ClN5O3/c1-2-14-30-24(34)18-32-19-33(22-6-4-3-5-7-22)27(26(32)36)12-15-31(16-13-27)25(35)23(29)17-20-8-10-21(28)11-9-20/h3-11,23H,2,12-19,29H2,1H3,(H,30,34)/t23-/m1/s1
InChIKeyJCQKELKRWZCKCE-HSZRJFAPSA-N
XLogP2.40
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide?
The IUPAC name of 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide (CID 70661761) is 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide is CCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](N)Cc3ccc(Cl)cc3)CC2)C1=O.
What is the InChIKey of 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide?
The InChIKey is JCQKELKRWZCKCE-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-2-14-30-24(34)18-32-19-33(22-6-4-3-5-7-22)27(26(32)36)12-15-31(16-13-27)25(35)23(29)17-20-8-10-21(28)11-9-20/h3-11,23H,2,12-19,29H2,1H3,(H,30,34)/t23-/m1/s1.
What are the key properties of 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide?
2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide has a molecular weight of 512.05 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propylacetamide is sourced from PubChem (CID 70661761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).