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

C38H49N7O4S2 — CID 57406205

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCN[C@H]1C[C@@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C(=O)N(C)Cc2csc(C(C)C)n2)C1
InChIInChI=1S/C38H49N7O4S2/c1-26(2)36-42-32(24-50-36)21-44(4)38(48)45-22-31(39-3)19-34(45)35(46)41-29(17-27-11-7-5-8-12-27)15-16-30(18-28-13-9-6-10-14-28)43-37(47)49-23-33-20-40-25-51-33/h5-14,20,24-26,29-31,34,39H,15-19,21-23H2,1-4H3,(H,41,46)(H,43,47)/t29-,30-,31+,34+/m1/s1
InChIKeyHQAFPESZZWFRFI-XDUPDYOVSA-N
MW731.99 g/mol
LogP5.98
Rot. Bonds16

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57406205) has the molecular formula C38H49N7O4S2 and a molecular weight of 731.99 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57406205
Molecular FormulaC38H49N7O4S2
Molecular Weight731.99 g/mol
Exact Mass731.33
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCN[C@H]1C[C@@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C(=O)N(C)Cc2csc(C(C)C)n2)C1
InChIInChI=1S/C38H49N7O4S2/c1-26(2)36-42-32(24-50-36)21-44(4)38(48)45-22-31(39-3)19-34(45)35(46)41-29(17-27-11-7-5-8-12-27)15-16-30(18-28-13-9-6-10-14-28)43-37(47)49-23-33-20-40-25-51-33/h5-14,20,24-26,29-31,34,39H,15-19,21-23H2,1-4H3,(H,41,46)(H,43,47)/t29-,30-,31+,34+/m1/s1
InChIKeyHQAFPESZZWFRFI-XDUPDYOVSA-N
XLogP5.98
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.99
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]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,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57406205) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CN[C@H]1C[C@@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)N(C(=O)N(C)Cc2csc(C(C)C)n2)C1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is HQAFPESZZWFRFI-XDUPDYOVSA-N. The full InChI is InChI=1S/C38H49N7O4S2/c1-26(2)36-42-32(24-50-36)21-44(4)38(48)45-22-31(39-3)19-34(45)35(46)41-29(17-27-11-7-5-8-12-27)15-16-30(18-28-13-9-6-10-14-28)43-37(47)49-23-33-20-40-25-51-33/h5-14,20,24-26,29-31,34,39H,15-19,21-23H2,1-4H3,(H,41,46)(H,43,47)/t29-,30-,31+,34+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 731.99 g/mol, XLogP of 5.98, 16 rotatable bonds, 3 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,4S)-4-(methylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57406205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).