2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate

C40H52N6O6S2 — CID 134251350

IUPAC2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
SMILESCC(C)COC(=O)CC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C40H52N6O6S2/c1-27(2)23-51-36(47)20-35(45-39(49)46(5)22-33-25-53-38(43-33)28(3)4)37(48)42-31(18-29-12-8-6-9-13-29)16-17-32(19-30-14-10-7-11-15-30)44-40(50)52-24-34-21-41-26-54-34/h6-15,21,25-28,31-32,35H,16-20,22-24H2,1-5H3,(H,42,48)(H,44,50)(H,45,49)/t31-,32-,35?/m1/s1
InChIKeyNXJUKMQOQNMLKI-CEVFFHDCSA-N
MW777.03 g/mol
LogP6.87
Rot. Bonds20

About 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate

2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate (PubChem CID 134251350) has the molecular formula C40H52N6O6S2 and a molecular weight of 777.03 g/mol. Its IUPAC name is 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
PubChem CID134251350
Molecular FormulaC40H52N6O6S2
Molecular Weight777.03 g/mol
Exact Mass776.34
IUPAC Name2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
SMILESCC(C)COC(=O)CC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C40H52N6O6S2/c1-27(2)23-51-36(47)20-35(45-39(49)46(5)22-33-25-53-38(43-33)28(3)4)37(48)42-31(18-29-12-8-6-9-13-29)16-17-32(19-30-14-10-7-11-15-30)44-40(50)52-24-34-21-41-26-54-34/h6-15,21,25-28,31-32,35H,16-20,22-24H2,1-5H3,(H,42,48)(H,44,50)(H,45,49)/t31-,32-,35?/m1/s1
InChIKeyNXJUKMQOQNMLKI-CEVFFHDCSA-N
XLogP6.87
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.03
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
CID 126762192
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-[(2R,5R)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721272
3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid;1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[3-(dimethylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydroiodide
CID 157243004
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-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414262
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721410
1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 24951829
1,3-thiazol-5-ylmethyl N-[5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126762195
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414209
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414281

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?
The IUPAC name of 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate (CID 134251350) is 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate is CC(C)COC(=O)CC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.
What is the InChIKey of 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?
The InChIKey is NXJUKMQOQNMLKI-CEVFFHDCSA-N. The full InChI is InChI=1S/C40H52N6O6S2/c1-27(2)23-51-36(47)20-35(45-39(49)46(5)22-33-25-53-38(43-33)28(3)4)37(48)42-31(18-29-12-8-6-9-13-29)16-17-32(19-30-14-10-7-11-15-30)44-40(50)52-24-34-21-41-26-54-34/h6-15,21,25-28,31-32,35H,16-20,22-24H2,1-5H3,(H,42,48)(H,44,50)(H,45,49)/t31-,32-,35?/m1/s1.
What are the key properties of 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?
2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate has a molecular weight of 777.03 g/mol, XLogP of 6.87, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 134251350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).