benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate

C37H48N6O4 — CID 10604172

IUPACbenzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate
SMILESCc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(C)CC2)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C37H48N6O4/c1-23(2)19-31(41-37(46)39-28-17-15-24(3)16-18-28)35(44)40-30(20-27-21-43(5)32-14-10-9-13-29(27)32)34-38-25(4)33(42-34)36(45)47-22-26-11-7-6-8-12-26/h6-14,21,23-24,28,30-31H,15-20,22H2,1-5H3,(H,38,42)(H,40,44)(H2,39,41,46)/t24?,28?,30-,31+/m1/s1
InChIKeyPDBDOTVQLUXHHO-XHRKCWLCSA-N
MW640.83 g/mol
LogP6.26
Rot. Bonds12

About benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate

benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate (PubChem CID 10604172) has the molecular formula C37H48N6O4 and a molecular weight of 640.83 g/mol. Its IUPAC name is benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate
PubChem CID10604172
Molecular FormulaC37H48N6O4
Molecular Weight640.83 g/mol
Exact Mass640.37
IUPAC Namebenzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate
SMILESCc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(C)CC2)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C37H48N6O4/c1-23(2)19-31(41-37(46)39-28-17-15-24(3)16-18-28)35(44)40-30(20-27-21-43(5)32-14-10-9-13-29(27)32)34-38-25(4)33(42-34)36(45)47-22-26-11-7-6-8-12-26/h6-14,21,23-24,28,30-31H,15-20,22H2,1-5H3,(H,38,42)(H,40,44)(H2,39,41,46)/t24?,28?,30-,31+/m1/s1
InChIKeyPDBDOTVQLUXHHO-XHRKCWLCSA-N
XLogP6.26
TPSA130.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate with MolForge

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Related Compounds

benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10722631
2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 10792782
2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 10650368
benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10530418
2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-propylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 67777767
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
CID 67777531
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
CID 67777757
2-[(1R)-1-[[(2S)-2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 10602451
ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate
CID 10744151
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493
benzyl 2-[(1R)-1-[[(2S)-2-(diethylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 10793487

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate?
The IUPAC name of benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate (CID 10604172) is benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate?
The canonical SMILES for benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate is Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(C)CC2)nc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate?
The InChIKey is PDBDOTVQLUXHHO-XHRKCWLCSA-N. The full InChI is InChI=1S/C37H48N6O4/c1-23(2)19-31(41-37(46)39-28-17-15-24(3)16-18-28)35(44)40-30(20-27-21-43(5)32-14-10-9-13-29(27)32)34-38-25(4)33(42-34)36(45)47-22-26-11-7-6-8-12-26/h6-14,21,23-24,28,30-31H,15-20,22H2,1-5H3,(H,38,42)(H,40,44)(H2,39,41,46)/t24?,28?,30-,31+/m1/s1.
What are the key properties of benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate?
benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate has a molecular weight of 640.83 g/mol, XLogP of 6.26, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 10604172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).