2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C45H51N9O10S2 — CID 15460251

About 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 15460251) has the molecular formula C45H51N9O10S2 and a molecular weight of 942.09 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 15460251
• Molecular Formula: C45H51N9O10S2
• Molecular Weight: 942.09 g/mol
• Exact Mass: 941.32
• IUPAC Name: 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1oc(CNC(=O)[C@@H](NC(=O)c2csc(-c3ccc(COCc4ccccc4)nc3-c3nc([C@H](C)NC(=O)OC(C)(C)C)oc3C)n2)C(C)C)nc1C(=O)N[C@@H](C)c1nc(C(=O)O)cs1
• InChI: InChI=1S/C45H51N9O10S2/c1-22(2)33(38(56)46-17-32-52-35(26(6)62-32)39(57)47-24(4)41-51-31(21-65-41)43(58)59)53-37(55)30-20-66-42(50-30)29-16-15-28(19-61-18-27-13-11-10-12-14-27)49-36(29)34-25(5)63-40(54-34)23(3)48-44(60)64-45(7,8)9/h10-16,20-24,33H,17-19H2,1-9H3,(H,46,56)(H,47,57)(H,48,60)(H,53,55)(H,58,59)/t23-,24-,33-/m0/s1
• InChIKey: WFYWZRPZBZVCEY-IKTKBOKFSA-N
• XLogP: 7.48
• TPSA: 262.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.09
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 15460251) is 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is Cc1oc(CNC(=O)[C@@H](NC(=O)c2csc(-c3ccc(COCc4ccccc4)nc3-c3nc([C@H](C)NC(=O)OC(C)(C)C)oc3C)n2)C(C)C)nc1C(=O)N[C@@H](C)c1nc(C(=O)O)cs1.

What is the InChIKey of 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is WFYWZRPZBZVCEY-IKTKBOKFSA-N. The full InChI is InChI=1S/C45H51N9O10S2/c1-22(2)33(38(56)46-17-32-52-35(26(6)62-32)39(57)47-24(4)41-51-31(21-65-41)43(58)59)53-37(55)30-20-66-42(50-30)29-16-15-28(19-61-18-27-13-11-10-12-14-27)49-36(29)34-25(5)63-40(54-34)23(3)48-44(60)64-45(7,8)9/h10-16,20-24,33H,17-19H2,1-9H3,(H,46,56)(H,47,57)(H,48,60)(H,53,55)(H,58,59)/t23-,24-,33-/m0/s1.

What are the key properties of 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?

2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 942.09 g/mol, XLogP of 7.48, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 15460251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).