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

C34H42N6O4S2 — CID 59721361

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C34H42N6O4S2/c1-24(2)31(39-33(42)40(3)19-29-21-45-23-36-29)32(41)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)38-34(43)44-20-30-18-35-22-46-30/h4-13,18,21-24,27-28,31H,14-17,19-20H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)/t27-,28-,31+/m1/s1
InChIKeyRXXJTASWFDWOMQ-WUNLWTINSA-N
MW662.88 g/mol
LogP5.81
Rot. Bonds16

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59721361) has the molecular formula C34H42N6O4S2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID59721361
Molecular FormulaC34H42N6O4S2
Molecular Weight662.88 g/mol
Exact Mass662.27
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C34H42N6O4S2/c1-24(2)31(39-33(42)40(3)19-29-21-45-23-36-29)32(41)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)38-34(43)44-20-30-18-35-22-46-30/h4-13,18,21-24,27-28,31H,14-17,19-20H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)/t27-,28-,31+/m1/s1
InChIKeyRXXJTASWFDWOMQ-WUNLWTINSA-N
XLogP5.81
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 59721361) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)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)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)N(C)Cc1cscn1)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)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is RXXJTASWFDWOMQ-WUNLWTINSA-N. The full InChI is InChI=1S/C34H42N6O4S2/c1-24(2)31(39-33(42)40(3)19-29-21-45-23-36-29)32(41)37-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)38-34(43)44-20-30-18-35-22-46-30/h4-13,18,21-24,27-28,31H,14-17,19-20H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)/t27-,28-,31+/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 662.88 g/mol, XLogP of 5.81, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 59721361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).