tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C48H72N8O9S — CID 23728776

About tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 23728776) has the molecular formula C48H72N8O9S and a molecular weight of 937.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 23728776
• Molecular Formula: C48H72N8O9S
• Molecular Weight: 937.22 g/mol
• Exact Mass: 936.51
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)NC1=NCCC(C)S1
• InChI: InChI=1S/C48H72N8O9S/c1-30(2)27-36(53-47(63)65-48(6,7)8)41(58)52-37(28-33-17-11-9-12-18-33)44(61)56-26-16-22-38(56)42(59)54-39(31(3)4)43(60)51-35(40(57)55-45-49-25-23-32(5)66-45)21-15-24-50-46(62)64-29-34-19-13-10-14-20-34/h9-14,17-20,30-32,35-39,43,51,60H,15-16,21-29H2,1-8H3,(H,50,62)(H,52,58)(H,53,63)(H,54,59)(H,49,55,57)/t32?,35-,36+,37-,38+,39+,43+/m1/s1
• InChIKey: FBHNBWUZCKUJCG-RNMQXPEGSA-N
• XLogP: 4.77
• TPSA: 228.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.22
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 23728776) is tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)NC1=NCCC(C)S1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is FBHNBWUZCKUJCG-RNMQXPEGSA-N. The full InChI is InChI=1S/C48H72N8O9S/c1-30(2)27-36(53-47(63)65-48(6,7)8)41(58)52-37(28-33-17-11-9-12-18-33)44(61)56-26-16-22-38(56)42(59)54-39(31(3)4)43(60)51-35(40(57)55-45-49-25-23-32(5)66-45)21-15-24-50-46(62)64-29-34-19-13-10-14-20-34/h9-14,17-20,30-32,35-39,43,51,60H,15-16,21-29H2,1-8H3,(H,50,62)(H,52,58)(H,53,63)(H,54,59)(H,49,55,57)/t32?,35-,36+,37-,38+,39+,43+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 937.22 g/mol, XLogP of 4.77, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(1S,2S)-1-hydroxy-3-methyl-1-[[(2R)-1-[(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23728776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).