5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

C31H41N5O6 — CID 10415822

IUPAC5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOC23CCCCC3)nc1C(=O)O
InChIInChI=1S/C31H41N5O6/c1-19(2)16-23(33-30(40)36-14-15-41-31(36)12-8-5-9-13-31)27(37)32-24(28-34-26(29(38)39)20(3)42-28)17-21-18-35(4)25-11-7-6-10-22(21)25/h6-7,10-11,18-19,23-24H,5,8-9,12-17H2,1-4H3,(H,32,37)(H,33,40)(H,38,39)/t23-,24+/m0/s1
InChIKeyJICVNKHGPWAGMS-BJKOFHAPSA-N
MW579.70 g/mol
LogP4.69
Rot. Bonds9

About 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 10415822) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID10415822
Molecular FormulaC31H41N5O6
Molecular Weight579.70 g/mol
Exact Mass579.31
IUPAC Name5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOC23CCCCC3)nc1C(=O)O
InChIInChI=1S/C31H41N5O6/c1-19(2)16-23(33-30(40)36-14-15-41-31(36)12-8-5-9-13-31)27(37)32-24(28-34-26(29(38)39)20(3)42-28)17-21-18-35(4)25-11-7-6-10-22(21)25/h6-7,10-11,18-19,23-24H,5,8-9,12-17H2,1-4H3,(H,32,37)(H,33,40)(H,38,39)/t23-,24+/m0/s1
InChIKeyJICVNKHGPWAGMS-BJKOFHAPSA-N
XLogP4.69
TPSA138.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid (CID 10415822) is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid is Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCOC23CCCCC3)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is JICVNKHGPWAGMS-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-19(2)16-23(33-30(40)36-14-15-41-31(36)12-8-5-9-13-31)27(37)32-24(28-34-26(29(38)39)20(3)42-28)17-21-18-35(4)25-11-7-6-10-22(21)25/h6-7,10-11,18-19,23-24H,5,8-9,12-17H2,1-4H3,(H,32,37)(H,33,40)(H,38,39)/t23-,24+/m0/s1.
What are the key properties of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 579.70 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-(1-oxa-4-azaspiro[4.5]decane-4-carbonylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10415822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).