1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C37H49N7O4S2 — CID 59721348

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCNCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C37H49N7O4S2/c1-26(2)35-41-31(24-49-35)22-44(4)36(46)43-33(17-18-38-3)34(45)40-29(19-27-11-7-5-8-12-27)15-16-30(20-28-13-9-6-10-14-28)42-37(47)48-23-32-21-39-25-50-32/h5-14,21,24-26,29-30,33,38H,15-20,22-23H2,1-4H3,(H,40,45)(H,42,47)(H,43,46)/t29-,30-,33+/m1/s1
InChIKeyVFJGSZLCNCKFER-QSCLJHCWSA-N
MW719.98 g/mol
LogP5.89
Rot. Bonds19

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59721348) has the molecular formula C37H49N7O4S2 and a molecular weight of 719.98 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID59721348
Molecular FormulaC37H49N7O4S2
Molecular Weight719.98 g/mol
Exact Mass719.33
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCNCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C37H49N7O4S2/c1-26(2)35-41-31(24-49-35)22-44(4)36(46)43-33(17-18-38-3)34(45)40-29(19-27-11-7-5-8-12-27)15-16-30(20-28-13-9-6-10-14-28)42-37(47)48-23-32-21-39-25-50-32/h5-14,21,24-26,29-30,33,38H,15-20,22-23H2,1-4H3,(H,40,45)(H,42,47)(H,43,46)/t29-,30-,33+/m1/s1
InChIKeyVFJGSZLCNCKFER-QSCLJHCWSA-N
XLogP5.89
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.98
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 59721348) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CNCC[C@H](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 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is VFJGSZLCNCKFER-QSCLJHCWSA-N. The full InChI is InChI=1S/C37H49N7O4S2/c1-26(2)35-41-31(24-49-35)22-44(4)36(46)43-33(17-18-38-3)34(45)40-29(19-27-11-7-5-8-12-27)15-16-30(20-28-13-9-6-10-14-28)42-37(47)48-23-32-21-39-25-50-32/h5-14,21,24-26,29-30,33,38H,15-20,22-23H2,1-4H3,(H,40,45)(H,42,47)(H,43,46)/t29-,30-,33+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 719.98 g/mol, XLogP of 5.89, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-4-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 59721348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).