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

C37H47N7O4S2 — CID 57406032

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C37H47N7O4S2/c1-25(2)35-41-31(23-49-35)21-43(3)37(47)44-20-28(38)18-33(44)34(45)40-29(16-26-10-6-4-7-11-26)14-15-30(17-27-12-8-5-9-13-27)42-36(46)48-22-32-19-39-24-50-32/h4-13,19,23-25,28-30,33H,14-18,20-22,38H2,1-3H3,(H,40,45)(H,42,46)/t28-,29+,30+,33-/m0/s1
InChIKeyMAACKGCFQFNWKO-PIGLOVQCSA-N
MW717.96 g/mol
LogP5.72
Rot. Bonds15

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-amino-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-amino-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 57406032) has the molecular formula C37H47N7O4S2 and a molecular weight of 717.96 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-amino-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-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57406032
Molecular FormulaC37H47N7O4S2
Molecular Weight717.96 g/mol
Exact Mass717.31
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C37H47N7O4S2/c1-25(2)35-41-31(23-49-35)21-43(3)37(47)44-20-28(38)18-33(44)34(45)40-29(16-26-10-6-4-7-11-26)14-15-30(17-27-12-8-5-9-13-27)42-36(46)48-22-32-19-39-24-50-32/h4-13,19,23-25,28-30,33H,14-18,20-22,38H2,1-3H3,(H,40,45)(H,42,46)/t28-,29+,30+,33-/m0/s1
InChIKeyMAACKGCFQFNWKO-PIGLOVQCSA-N
XLogP5.72
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.96
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-amino-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-amino-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-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57406032) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-amino-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-amino-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-amino-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-amino-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 MAACKGCFQFNWKO-PIGLOVQCSA-N. The full InChI is InChI=1S/C37H47N7O4S2/c1-25(2)35-41-31(23-49-35)21-43(3)37(47)44-20-28(38)18-33(44)34(45)40-29(16-26-10-6-4-7-11-26)14-15-30(17-27-12-8-5-9-13-27)42-36(46)48-22-32-19-39-24-50-32/h4-13,19,23-25,28-30,33H,14-18,20-22,38H2,1-3H3,(H,40,45)(H,42,46)/t28-,29+,30+,33-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-amino-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-amino-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 717.96 g/mol, XLogP of 5.72, 15 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-amino-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 57406032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).