(3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide

C21H29N5O3 — CID 171550110

IUPAC(3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide
SMILESCN[C@@H](CC(C)C)C(=O)N1C[C@]2(CC(c3ccccc3)=NNC2=O)C[C@H]1C(N)=O
InChIInChI=1S/C21H29N5O3/c1-13(2)9-15(23-3)19(28)26-12-21(11-17(26)18(22)27)10-16(24-25-20(21)29)14-7-5-4-6-8-14/h4-8,13,15,17,23H,9-12H2,1-3H3,(H2,22,27)(H,25,29)/t15-,17-,21-/m0/s1
InChIKeySDBTZUXUDNWWCS-WJPUGNRLSA-N
MW399.50 g/mol
LogP0.62
Rot. Bonds6

About (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide

(3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide (PubChem CID 171550110) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide
PubChem CID171550110
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide
SMILESCN[C@@H](CC(C)C)C(=O)N1C[C@]2(CC(c3ccccc3)=NNC2=O)C[C@H]1C(N)=O
InChIInChI=1S/C21H29N5O3/c1-13(2)9-15(23-3)19(28)26-12-21(11-17(26)18(22)27)10-16(24-25-20(21)29)14-7-5-4-6-8-14/h4-8,13,15,17,23H,9-12H2,1-3H3,(H2,22,27)(H,25,29)/t15-,17-,21-/m0/s1
InChIKeySDBTZUXUDNWWCS-WJPUGNRLSA-N
XLogP0.62
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide?
The IUPAC name of (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide (CID 171550110) is (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide is CN[C@@H](CC(C)C)C(=O)N1C[C@]2(CC(c3ccccc3)=NNC2=O)C[C@H]1C(N)=O.
What is the InChIKey of (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide?
The InChIKey is SDBTZUXUDNWWCS-WJPUGNRLSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13(2)9-15(23-3)19(28)26-12-21(11-17(26)18(22)27)10-16(24-25-20(21)29)14-7-5-4-6-8-14/h4-8,13,15,17,23H,9-12H2,1-3H3,(H2,22,27)(H,25,29)/t15-,17-,21-/m0/s1.
What are the key properties of (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide?
(3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]-6-oxo-9-phenyl-2,7,8-triazaspiro[4.5]dec-8-ene-3-carboxamide is sourced from PubChem (CID 171550110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).