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

C33H48N6O4S2 — CID 59721239

IUPAC1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate
SMILESCCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C
InChIInChI=1S/C33H48N6O4S2/c1-7-11-25(14-15-26(16-24-12-9-8-10-13-24)37-33(42)43-19-28-17-34-21-45-28)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
InChIKeyQBOYRTIWRZBXKC-HFASVGIHSA-N
MW656.92 g/mol
LogP6.49
Rot. Bonds17

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

1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate (PubChem CID 59721239) has the molecular formula C33H48N6O4S2 and a molecular weight of 656.92 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate
PubChem CID59721239
Molecular FormulaC33H48N6O4S2
Molecular Weight656.92 g/mol
Exact Mass656.32
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate
SMILESCCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C
InChIInChI=1S/C33H48N6O4S2/c1-7-11-25(14-15-26(16-24-12-9-8-10-13-24)37-33(42)43-19-28-17-34-21-45-28)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
InChIKeyQBOYRTIWRZBXKC-HFASVGIHSA-N
XLogP6.49
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-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,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate (CID 59721239) is 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate is CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate?
The InChIKey is QBOYRTIWRZBXKC-HFASVGIHSA-N. The full InChI is InChI=1S/C33H48N6O4S2/c1-7-11-25(14-15-26(16-24-12-9-8-10-13-24)37-33(42)43-19-28-17-34-21-45-28)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2R,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate has a molecular weight of 656.92 g/mol, XLogP of 6.49, 17 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,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1-phenyloctan-2-yl]carbamate is sourced from PubChem (CID 59721239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).