tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate

C71H86N8O12S2 — CID 91129109

About tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 91129109) has the molecular formula C71H86N8O12S2 and a molecular weight of 1307.65 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 91129109
• Molecular Formula: C71H86N8O12S2
• Molecular Weight: 1307.65 g/mol
• Exact Mass: 1306.58
• IUPAC Name: tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
• SMILES: CCOC(CN(Cc1cccc2sc(NC(=O)OC(C)(C)C)nc12)C(=O)[C@@H](Cc1ccc(C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OC.CCOC(CN(Cc1cccc2sc(NC(=O)OC(C)(C)C)nc12)C(=O)[C@@H](N)Cc1ccc(C)cc1)OC
• InChI: InChI=1S/C43H48N4O7S.C28H38N4O5S/c1-7-52-37(51-6)25-47(24-29-13-12-18-36-38(29)45-40(55-36)46-42(50)54-43(3,4)5)39(48)35(23-28-21-19-27(2)20-22-28)44-41(49)53-26-34-32-16-10-8-14-30(32)31-15-9-11-17-33(31)34;1-7-36-23(35-6)17-32(25(33)21(29)15-19-13-11-18(2)12-14-19)16-20-9-8-10-22-24(20)30-26(38-22)31-27(34)37-28(3,4)5/h8-22,34-35,37H,7,23-26H2,1-6H3,(H,44,49)(H,45,46,50);8-14,21,23H,7,15-17,29H2,1-6H3,(H,30,31,34)/t35-,37?;21-,23?/m10/s1
• InChIKey: VBNSVRIQOGTXPU-BZKLLIKCSA-N
• XLogP: 13.30
• TPSA: 244.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.65
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate (CID 91129109) is tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate is CCOC(CN(Cc1cccc2sc(NC(=O)OC(C)(C)C)nc12)C(=O)[C@@H](Cc1ccc(C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OC.CCOC(CN(Cc1cccc2sc(NC(=O)OC(C)(C)C)nc12)C(=O)[C@@H](N)Cc1ccc(C)cc1)OC.

What is the InChIKey of tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?

The InChIKey is VBNSVRIQOGTXPU-BZKLLIKCSA-N. The full InChI is InChI=1S/C43H48N4O7S.C28H38N4O5S/c1-7-52-37(51-6)25-47(24-29-13-12-18-36-38(29)45-40(55-36)46-42(50)54-43(3,4)5)39(48)35(23-28-21-19-27(2)20-22-28)44-41(49)53-26-34-32-16-10-8-14-30(32)31-15-9-11-17-33(31)34;1-7-36-23(35-6)17-32(25(33)21(29)15-19-13-11-18(2)12-14-19)16-20-9-8-10-22-24(20)30-26(38-22)31-27(34)37-28(3,4)5/h8-22,34-35,37H,7,23-26H2,1-6H3,(H,44,49)(H,45,46,50);8-14,21,23H,7,15-17,29H2,1-6H3,(H,30,31,34)/t35-,37?;21-,23?/m10/s1.

What are the key properties of tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?

tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 1307.65 g/mol, XLogP of 13.30, 25 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-(2-ethoxy-2-methoxyethyl)amino]methyl]-1,3-benzothiazol-2-yl]carbamate;tert-butyl N-[4-[[(2-ethoxy-2-methoxyethyl)-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylphenyl)propanoyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 91129109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).