benzyl 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

C48H50N6O7 — CID 10418001

IUPACbenzyl 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
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIInChI=1S/C48H50N6O7/c1-52(28-32-15-7-3-8-16-32)46(58)39(25-31-13-5-2-6-14-31)50-44(56)38(49-42(55)27-40-47(59)54-36-23-21-34(22-24-36)43(54)45(57)51-40)26-35-29-53(41-20-12-11-19-37(35)41)48(60)61-30-33-17-9-4-10-18-33/h2-20,29,34,36,38-40,43H,21-28,30H2,1H3,(H,49,55)(H,50,56)(H,51,57)/t34?,36?,38-,39+,40+,43+/m1/s1
InChIKeyXWMARNCIPYMLRK-OPGMZWKHSA-N
MW822.96 g/mol
LogP4.90
Rot. Bonds14

About benzyl 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

benzyl 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 10418001) has the molecular formula C48H50N6O7 and a molecular weight of 822.96 g/mol. Its IUPAC name is benzyl 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 Namebenzyl 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 CID10418001
Molecular FormulaC48H50N6O7
Molecular Weight822.96 g/mol
Exact Mass822.37
IUPAC Namebenzyl 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
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIInChI=1S/C48H50N6O7/c1-52(28-32-15-7-3-8-16-32)46(58)39(25-31-13-5-2-6-14-31)50-44(56)38(49-42(55)27-40-47(59)54-36-23-21-34(22-24-36)43(54)45(57)51-40)26-35-29-53(41-20-12-11-19-37(35)41)48(60)61-30-33-17-9-4-10-18-33/h2-20,29,34,36,38-40,43H,21-28,30H2,1H3,(H,49,55)(H,50,56)(H,51,57)/t34?,36?,38-,39+,40+,43+/m1/s1
InChIKeyXWMARNCIPYMLRK-OPGMZWKHSA-N
XLogP4.90
TPSA159.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500822.96
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 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 benzyl 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 10418001) is benzyl 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 benzyl 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 benzyl 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)OCc2ccccc2)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O.
What is the InChIKey of benzyl 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 XWMARNCIPYMLRK-OPGMZWKHSA-N. The full InChI is InChI=1S/C48H50N6O7/c1-52(28-32-15-7-3-8-16-32)46(58)39(25-31-13-5-2-6-14-31)50-44(56)38(49-42(55)27-40-47(59)54-36-23-21-34(22-24-36)43(54)45(57)51-40)26-35-29-53(41-20-12-11-19-37(35)41)48(60)61-30-33-17-9-4-10-18-33/h2-20,29,34,36,38-40,43H,21-28,30H2,1H3,(H,49,55)(H,50,56)(H,51,57)/t34?,36?,38-,39+,40+,43+/m1/s1.
What are the key properties of benzyl 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?
benzyl 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 822.96 g/mol, XLogP of 4.90, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 10418001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).