(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C29H39N5O5 — CID 164604996

IUPAC(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(Cc2cnco2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C29H39N5O5/c1-19(38-14-20-8-6-5-7-9-20)24(26(36)30-4)32-25(35)23-13-33(12-21-11-31-18-39-21)15-29(23)16-34(17-29)27(37)22-10-28(22,2)3/h5-9,11,18-19,22-24H,10,12-17H2,1-4H3,(H,30,36)(H,32,35)/t19-,22-,23+,24+/m1/s1
InChIKeyDWTSNFVAJXBQQW-JFTIXFDTSA-N
MW537.66 g/mol
LogP1.82
Rot. Bonds10

About (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604996) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID164604996
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Name(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(Cc2cnco2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C29H39N5O5/c1-19(38-14-20-8-6-5-7-9-20)24(26(36)30-4)32-25(35)23-13-33(12-21-11-31-18-39-21)15-29(23)16-34(17-29)27(37)22-10-28(22,2)3/h5-9,11,18-19,22-24H,10,12-17H2,1-4H3,(H,30,36)(H,32,35)/t19-,22-,23+,24+/m1/s1
InChIKeyDWTSNFVAJXBQQW-JFTIXFDTSA-N
XLogP1.82
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604996) is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H]1CN(Cc2cnco2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)OCc1ccccc1.
What is the InChIKey of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is DWTSNFVAJXBQQW-JFTIXFDTSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-19(38-14-20-8-6-5-7-9-20)24(26(36)30-4)32-25(35)23-13-33(12-21-11-31-18-39-21)15-29(23)16-34(17-29)27(37)22-10-28(22,2)3/h5-9,11,18-19,22-24H,10,12-17H2,1-4H3,(H,30,36)(H,32,35)/t19-,22-,23+,24+/m1/s1.
What are the key properties of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1,3-oxazol-5-ylmethyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).