tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

C46H68N6O10 — CID 175853096

About tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 175853096) has the molecular formula C46H68N6O10 and a molecular weight of 865.08 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 175853096
• Molecular Formula: C46H68N6O10
• Molecular Weight: 865.08 g/mol
• Exact Mass: 864.50
• IUPAC Name: tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
• SMILES: CCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
• InChI: InChI=1S/C46H68N6O10/c1-13-59-42(57)35(22-28(2)3)49-38(53)25-48-40(55)34(23-29-18-20-31(21-19-29)61-45(7,8)9)50-41(56)36(27-60-44(4,5)6)51-39(54)33(47)24-30-26-52(43(58)62-46(10,11)12)37-17-15-14-16-32(30)37/h14-21,26,28,33-36H,13,22-25,27,47H2,1-12H3,(H,48,55)(H,49,53)(H,50,56)(H,51,54)/t33-,34-,35-,36-/m0/s1
• InChIKey: RCVZETFIABTCIS-ZYADHFCISA-N
• XLogP: 4.71
• TPSA: 218.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.08
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (CID 175853096) is tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is CCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.

What is the InChIKey of tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is RCVZETFIABTCIS-ZYADHFCISA-N. The full InChI is InChI=1S/C46H68N6O10/c1-13-59-42(57)35(22-28(2)3)49-38(53)25-48-40(55)34(23-29-18-20-31(21-19-29)61-45(7,8)9)50-41(56)36(27-60-44(4,5)6)51-39(54)33(47)24-30-26-52(43(58)62-46(10,11)12)37-17-15-14-16-32(30)37/h14-21,26,28,33-36H,13,22-25,27,47H2,1-12H3,(H,48,55)(H,49,53)(H,50,56)(H,51,54)/t33-,34-,35-,36-/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 865.08 g/mol, XLogP of 4.71, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 175853096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).