tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate

C37H56N8O11 — CID 131738749

About tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate

tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate (PubChem CID 131738749) has the molecular formula C37H56N8O11 and a molecular weight of 788.90 g/mol. Its IUPAC name is tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate
• PubChem CID: 131738749
• Molecular Formula: C37H56N8O11
• Molecular Weight: 788.90 g/mol
• Exact Mass: 788.41
• IUPAC Name: tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate
• SMILES: C[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C37H56N8O11/c1-19(38)32(51)41-18-27(47)45-30(20(2)46)35(54)44-26(16-29(49)56-37(6,7)8)34(53)42-24(13-14-28(48)55-36(3,4)5)33(52)43-25(31(39)50)15-21-17-40-23-12-10-9-11-22(21)23/h9-12,17,19-20,24-26,30,40,46H,13-16,18,38H2,1-8H3,(H2,39,50)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,45,47)/t19-,20+,24+,25-,26-,30-/m0/s1
• InChIKey: KTYGLLIQJSHDGO-FCORDUKCSA-N
• XLogP: -1.17
• TPSA: 303.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.90
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate (CID 131738749) is tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate is C[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)O.

What is the InChIKey of tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate?

The InChIKey is KTYGLLIQJSHDGO-FCORDUKCSA-N. The full InChI is InChI=1S/C37H56N8O11/c1-19(38)32(51)41-18-27(47)45-30(20(2)46)35(54)44-26(16-29(49)56-37(6,7)8)34(53)42-24(13-14-28(48)55-36(3,4)5)33(52)43-25(31(39)50)15-21-17-40-23-12-10-9-11-22(21)23/h9-12,17,19-20,24-26,30,40,46H,13-16,18,38H2,1-8H3,(H2,39,50)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,45,47)/t19-,20+,24+,25-,26-,30-/m0/s1.

What are the key properties of tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate?

tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate has a molecular weight of 788.90 g/mol, XLogP of -1.17, 19 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 131738749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).