tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate

C121H176BrFN16O30 — CID 158825466

About tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate

tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate (PubChem CID 158825466) has the molecular formula C121H176BrFN16O30 and a molecular weight of 2433.72 g/mol. Its IUPAC name is tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate
• PubChem CID: 158825466
• Molecular Formula: C121H176BrFN16O30
• Molecular Weight: 2433.72 g/mol
• Exact Mass: 2431.19
• IUPAC Name: tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC.CC[C@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccc(F)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC.CC[C@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C31H46N4O8.C30H43BrN4O7.C30H43FN4O7.C30H44N4O8/c1-8-19(2)27(29(38)41-7)34-28(37)24(16-20-18-32-23-11-10-21(40-6)17-22(20)23)33-25(36)12-13-26-35(14-9-15-42-26)30(39)43-31(3,4)5;2*1-7-18(2)26(28(38)40-6)34-27(37)23(15-19-17-32-22-10-9-20(31)16-21(19)22)33-24(36)11-12-25-35(13-8-14-41-25)29(39)42-30(3,4)5;1-7-18(2)26(28(38)40-6)33-27(37)23(15-19-17-31-22-10-9-20(35)16-21(19)22)32-24(36)11-12-25-34(13-8-14-41-25)29(39)42-30(3,4)5/h10-11,17-19,24,26-27,32H,8-9,12-16H2,1-7H3,(H,33,36)(H,34,37);2*9-10,16-18,23,25-26,32H,7-8,11-15H2,1-6H3,(H,33,36)(H,34,37);9-10,16-18,23,25-26,31,35H,7-8,11-15H2,1-6H3,(H,32,36)(H,33,37)/t19-,24?,26?,27-;2*18-,23?,25?,26-;18-,23-,25?,26-/m0000/s1
• InChIKey: IWKBMWOQVSOVKY-RHLKMVEQSA-N
• XLogP: 15.27
• TPSA: 585.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2433.72
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate?

The IUPAC name of tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate (CID 158825466) is tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate is CC[C@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC.CC[C@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccc(F)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC.CC[C@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate?

The InChIKey is IWKBMWOQVSOVKY-RHLKMVEQSA-N. The full InChI is InChI=1S/C31H46N4O8.C30H43BrN4O7.C30H43FN4O7.C30H44N4O8/c1-8-19(2)27(29(38)41-7)34-28(37)24(16-20-18-32-23-11-10-21(40-6)17-22(20)23)33-25(36)12-13-26-35(14-9-15-42-26)30(39)43-31(3,4)5;2*1-7-18(2)26(28(38)40-6)34-27(37)23(15-19-17-32-22-10-9-20(31)16-21(19)22)33-24(36)11-12-25-35(13-8-14-41-25)29(39)42-30(3,4)5;1-7-18(2)26(28(38)40-6)33-27(37)23(15-19-17-31-22-10-9-20(35)16-21(19)22)32-24(36)11-12-25-34(13-8-14-41-25)29(39)42-30(3,4)5/h10-11,17-19,24,26-27,32H,8-9,12-16H2,1-7H3,(H,33,36)(H,34,37);2*9-10,16-18,23,25-26,32H,7-8,11-15H2,1-6H3,(H,33,36)(H,34,37);9-10,16-18,23,25-26,31,35H,7-8,11-15H2,1-6H3,(H,32,36)(H,33,37)/t19-,24?,26?,27-;2*18-,23?,25?,26-;18-,23-,25?,26-/m0000/s1.

What are the key properties of tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate?

tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate has a molecular weight of 2433.72 g/mol, XLogP of 15.27, 45 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[3-(5-bromo-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-fluoro-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate;tert-butyl 2-[3-[[3-(5-methoxy-1H-indol-3-yl)-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-1,3-oxazinane-3-carboxylate is sourced from PubChem (CID 158825466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).