1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C39H46N8O4S2 — CID 57406558

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N2Cc3[nH]cnc3C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C39H46N8O4S2/c1-26(2)37-44-31(23-52-37)20-46(3)39(50)47-21-34-33(41-24-42-34)18-35(47)36(48)43-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)45-38(49)51-22-32-19-40-25-53-32/h4-13,19,23-26,29-30,35H,14-18,20-22H2,1-3H3,(H,41,42)(H,43,48)(H,45,49)/t29-,30-,35+/m1/s1
InChIKeyYUTMPZJGRVRLLE-USIGKAAMSA-N
MW754.98 g/mol
LogP6.47
Rot. Bonds15

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57406558) has the molecular formula C39H46N8O4S2 and a molecular weight of 754.98 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57406558
Molecular FormulaC39H46N8O4S2
Molecular Weight754.98 g/mol
Exact Mass754.31
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N2Cc3[nH]cnc3C[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C39H46N8O4S2/c1-26(2)37-44-31(23-52-37)20-46(3)39(50)47-21-34-33(41-24-42-34)18-35(47)36(48)43-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)45-38(49)51-22-32-19-40-25-53-32/h4-13,19,23-26,29-30,35H,14-18,20-22H2,1-3H3,(H,41,42)(H,43,48)(H,45,49)/t29-,30-,35+/m1/s1
InChIKeyYUTMPZJGRVRLLE-USIGKAAMSA-N
XLogP6.47
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.98
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-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-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57406558) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N2Cc3[nH]cnc3C[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-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is YUTMPZJGRVRLLE-USIGKAAMSA-N. The full InChI is InChI=1S/C39H46N8O4S2/c1-26(2)37-44-31(23-52-37)20-46(3)39(50)47-21-34-33(41-24-42-34)18-35(47)36(48)43-29(16-27-10-6-4-7-11-27)14-15-30(17-28-12-8-5-9-13-28)45-38(49)51-22-32-19-40-25-53-32/h4-13,19,23-26,29-30,35H,14-18,20-22H2,1-3H3,(H,41,42)(H,43,48)(H,45,49)/t29-,30-,35+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 754.98 g/mol, XLogP of 6.47, 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-[[(6S)-5-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57406558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).