tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate

C45H52N6O7 — CID 10395494

About tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 10395494) has the molecular formula C45H52N6O7 and a molecular weight of 788.95 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 10395494
• Molecular Formula: C45H52N6O7
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.39
• IUPAC Name: tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate
• SMILES: CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
• InChI: InChI=1S/C45H52N6O7/c1-45(2,3)58-44(57)50-27-31(33-17-11-12-18-37(33)50)24-34(46-38(52)25-36-43(56)51-32-21-19-30(20-22-32)39(51)41(54)48-36)40(53)47-35(23-28-13-7-5-8-14-28)42(55)49(4)26-29-15-9-6-10-16-29/h5-18,27,30,32,34-36,39H,19-26H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t30?,32?,34-,35+,36+,39+/m1/s1
• InChIKey: WTELPNFACFRVBF-NLRIABGZSA-N
• XLogP: 4.50
• TPSA: 159.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate (CID 10395494) is tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O.

What is the InChIKey of tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is WTELPNFACFRVBF-NLRIABGZSA-N. The full InChI is InChI=1S/C45H52N6O7/c1-45(2,3)58-44(57)50-27-31(33-17-11-12-18-37(33)50)24-34(46-38(52)25-36-43(56)51-32-21-19-30(20-22-32)39(51)41(54)48-36)40(53)47-35(23-28-13-7-5-8-14-28)42(55)49(4)26-29-15-9-6-10-16-29/h5-18,27,30,32,34-36,39H,19-26H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t30?,32?,34-,35+,36+,39+/m1/s1.

What are the key properties of tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 788.95 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 10395494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).