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

C39H51N7O4S2 — CID 57406206

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(dimethylamino)-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)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C39H51N7O4S2/c1-27(2)37-42-32(25-51-37)22-45(5)39(49)46-23-33(44(3)4)20-35(46)36(47)41-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)43-38(48)50-24-34-21-40-26-52-34/h6-15,21,25-27,30-31,33,35H,16-20,22-24H2,1-5H3,(H,41,47)(H,43,48)/t30-,31-,33+,35+/m1/s1
InChIKeyKSIVSAIIPBDCII-LKMBZGFLSA-N
MW746.02 g/mol
LogP6.32
Rot. Bonds16

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(dimethylamino)-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-(dimethylamino)-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 57406206) has the molecular formula C39H51N7O4S2 and a molecular weight of 746.02 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(dimethylamino)-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-(dimethylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57406206
Molecular FormulaC39H51N7O4S2
Molecular Weight746.02 g/mol
Exact Mass745.34
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(dimethylamino)-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)C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C39H51N7O4S2/c1-27(2)37-42-32(25-51-37)22-45(5)39(49)46-23-33(44(3)4)20-35(46)36(47)41-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)43-38(48)50-24-34-21-40-26-52-34/h6-15,21,25-27,30-31,33,35H,16-20,22-24H2,1-5H3,(H,41,47)(H,43,48)/t30-,31-,33+,35+/m1/s1
InChIKeyKSIVSAIIPBDCII-LKMBZGFLSA-N
XLogP6.32
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.02
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57406206) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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)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-(dimethylamino)-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 KSIVSAIIPBDCII-LKMBZGFLSA-N. The full InChI is InChI=1S/C39H51N7O4S2/c1-27(2)37-42-32(25-51-37)22-45(5)39(49)46-23-33(44(3)4)20-35(46)36(47)41-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)43-38(48)50-24-34-21-40-26-52-34/h6-15,21,25-27,30-31,33,35H,16-20,22-24H2,1-5H3,(H,41,47)(H,43,48)/t30-,31-,33+,35+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-4-(dimethylamino)-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-(dimethylamino)-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 746.02 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 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-(dimethylamino)-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 57406206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).