5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

C30H41N5O5 — CID 10769045

IUPAC5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2(C)CCCCC2)nc1C(=O)O
InChIInChI=1S/C30H41N5O5/c1-18(2)15-22(32-29(39)34-30(4)13-9-6-10-14-30)26(36)31-23(27-33-25(28(37)38)19(3)40-27)16-20-17-35(5)24-12-8-7-11-21(20)24/h7-8,11-12,17-18,22-23H,6,9-10,13-16H2,1-5H3,(H,31,36)(H,37,38)(H2,32,34,39)/t22-,23+/m0/s1
InChIKeyMEGKQRPGIXPENY-XZOQPEGZSA-N
MW551.69 g/mol
LogP5.01
Rot. Bonds10

About 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 10769045) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]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-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID10769045
Molecular FormulaC30H41N5O5
Molecular Weight551.69 g/mol
Exact Mass551.31
IUPAC Name5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2(C)CCCCC2)nc1C(=O)O
InChIInChI=1S/C30H41N5O5/c1-18(2)15-22(32-29(39)34-30(4)13-9-6-10-14-30)26(36)31-23(27-33-25(28(37)38)19(3)40-27)16-20-17-35(5)24-12-8-7-11-21(20)24/h7-8,11-12,17-18,22-23H,6,9-10,13-16H2,1-5H3,(H,31,36)(H,37,38)(H2,32,34,39)/t22-,23+/m0/s1
InChIKeyMEGKQRPGIXPENY-XZOQPEGZSA-N
XLogP5.01
TPSA138.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-methylcyclohexyl)carbamoylamino]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-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid (CID 10769045) is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]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-methylcyclohexyl)carbamoylamino]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-methylcyclohexyl)carbamoylamino]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)NC2(C)CCCCC2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is MEGKQRPGIXPENY-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-18(2)15-22(32-29(39)34-30(4)13-9-6-10-14-30)26(36)31-23(27-33-25(28(37)38)19(3)40-27)16-20-17-35(5)24-12-8-7-11-21(20)24/h7-8,11-12,17-18,22-23H,6,9-10,13-16H2,1-5H3,(H,31,36)(H,37,38)(H2,32,34,39)/t22-,23+/m0/s1.
What are the key properties of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(1-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 551.69 g/mol, XLogP of 5.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10769045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).