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

C31H46N4O8 — CID 58750946

About 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-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 58750946) has the molecular formula C31H46N4O8 and a molecular weight of 602.73 g/mol. Its IUPAC name is 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-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: 58750946
• Molecular Formula: C31H46N4O8
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.33
• IUPAC Name: 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(OC)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C31H46N4O8/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/h10-11,17-19,24,26-27,32H,8-9,12-16H2,1-7H3,(H,33,36)(H,34,37)/t19-,24?,26?,27-/m0/s1
• InChIKey: ZEEALAACRPYCRD-LXXWMAMDSA-N
• XLogP: 3.67
• TPSA: 148.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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-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 58750946) is 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-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-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(OC)cc12)NC(=O)CCC1OCCCN1C(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of 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 ZEEALAACRPYCRD-LXXWMAMDSA-N. The full InChI is InChI=1S/C31H46N4O8/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/h10-11,17-19,24,26-27,32H,8-9,12-16H2,1-7H3,(H,33,36)(H,34,37)/t19-,24?,26?,27-/m0/s1.

What are the key properties of 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-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 602.73 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 58750946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).