methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate

C36H51N7O4S2 — CID 163804311

IUPACmethyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate
SMILESCS/C(=N\CCN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)C(C)C
InChIInChI=1S/C36H51N7O4S2/c1-26(2)34(48-4)39-19-20-43(3)35(45)42-32(17-18-37)33(44)40-29(21-27-11-7-5-8-12-27)15-16-30(22-28-13-9-6-10-14-28)41-36(46)47-24-31-23-38-25-49-31/h5-14,23,25-26,29-30,32H,15-22,24,37H2,1-4H3,(H,40,44)(H,41,46)(H,42,45)/b39-34-/t29-,30-,32+/m1/s1
InChIKeyNHRGCBWZJFIYLO-VUVLBYSISA-N
MW709.98 g/mol
LogP5.26
Rot. Bonds19

About methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate

methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate (PubChem CID 163804311) has the molecular formula C36H51N7O4S2 and a molecular weight of 709.98 g/mol. Its IUPAC name is methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate.

Molecular Properties

Compound Namemethyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate
PubChem CID163804311
Molecular FormulaC36H51N7O4S2
Molecular Weight709.98 g/mol
Exact Mass709.34
IUPAC Namemethyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate
SMILESCS/C(=N\CCN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)C(C)C
InChIInChI=1S/C36H51N7O4S2/c1-26(2)34(48-4)39-19-20-43(3)35(45)42-32(17-18-37)33(44)40-29(21-27-11-7-5-8-12-27)15-16-30(22-28-13-9-6-10-14-28)41-36(46)47-24-31-23-38-25-49-31/h5-14,23,25-26,29-30,32H,15-22,24,37H2,1-4H3,(H,40,44)(H,41,46)(H,42,45)/b39-34-/t29-,30-,32+/m1/s1
InChIKeyNHRGCBWZJFIYLO-VUVLBYSISA-N
XLogP5.26
TPSA151.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721345
tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate
CID 123198258
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 25027880
1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate
CID 77399509
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721273
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-5-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 134251352
1,3-thiazol-5-ylmethyl N-[5-[[2-[[[(Z)-2-amino-3-(3-methylbutan-2-ylsulfanyl)prop-2-enyl]-methylcarbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 163733258
1,3-thiazol-5-ylmethyl N-[5-[[2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 71076118
1,3-thiazol-5-ylmethyl N-[5-[[3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126603518
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-cyano-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59784055
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate?
The IUPAC name of methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate (CID 163804311) is methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate.
What is the SMILES notation for methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate?
The canonical SMILES for methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate is CS/C(=N\CCN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)C(C)C.
What is the InChIKey of methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate?
The InChIKey is NHRGCBWZJFIYLO-VUVLBYSISA-N. The full InChI is InChI=1S/C36H51N7O4S2/c1-26(2)34(48-4)39-19-20-43(3)35(45)42-32(17-18-37)33(44)40-29(21-27-11-7-5-8-12-27)15-16-30(22-28-13-9-6-10-14-28)41-36(46)47-24-31-23-38-25-49-31/h5-14,23,25-26,29-30,32H,15-22,24,37H2,1-4H3,(H,40,44)(H,41,46)(H,42,45)/b39-34-/t29-,30-,32+/m1/s1.
What are the key properties of methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate?
methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate has a molecular weight of 709.98 g/mol, XLogP of 5.26, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[(2S)-4-amino-1-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl-methylamino]ethyl]-2-methylpropanimidothioate is sourced from PubChem (CID 163804311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).