tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate

C37H48N6O6 — CID 71615824

IUPACtert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate
SMILESCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N1CC[C@@]2(Cc3c([nH]c4ccccc34)CN2C(=O)[C@H](Cc2ccccc2)NC(C)=O)C1=O
InChIInChI=1S/C37H48N6O6/c1-24(44)40-29(21-25-13-7-6-8-14-25)33(46)43-23-30-27(26-15-9-10-16-28(26)41-30)22-37(43)18-20-42(34(37)47)31(32(45)38-5)17-11-12-19-39-35(48)49-36(2,3)4/h6-10,13-16,29,31,41H,11-12,17-23H2,1-5H3,(H,38,45)(H,39,48)(H,40,44)/t29-,31-,37+/m0/s1
InChIKeyDLFYUKSUXPXABU-ODYUNIFUSA-N
MW672.83 g/mol
LogP3.58
Rot. Bonds11

About tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate (PubChem CID 71615824) has the molecular formula C37H48N6O6 and a molecular weight of 672.83 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate
PubChem CID71615824
Molecular FormulaC37H48N6O6
Molecular Weight672.83 g/mol
Exact Mass672.36
IUPAC Nametert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate
SMILESCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N1CC[C@@]2(Cc3c([nH]c4ccccc34)CN2C(=O)[C@H](Cc2ccccc2)NC(C)=O)C1=O
InChIInChI=1S/C37H48N6O6/c1-24(44)40-29(21-25-13-7-6-8-14-25)33(46)43-23-30-27(26-15-9-10-16-28(26)41-30)22-37(43)18-20-42(34(37)47)31(32(45)38-5)17-11-12-19-39-35(48)49-36(2,3)4/h6-10,13-16,29,31,41H,11-12,17-23H2,1-5H3,(H,38,45)(H,39,48)(H,40,44)/t29-,31-,37+/m0/s1
InChIKeyDLFYUKSUXPXABU-ODYUNIFUSA-N
XLogP3.58
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.83
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate (CID 71615824) is tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate is CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N1CC[C@@]2(Cc3c([nH]c4ccccc34)CN2C(=O)[C@H](Cc2ccccc2)NC(C)=O)C1=O.
What is the InChIKey of tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate?
The InChIKey is DLFYUKSUXPXABU-ODYUNIFUSA-N. The full InChI is InChI=1S/C37H48N6O6/c1-24(44)40-29(21-25-13-7-6-8-14-25)33(46)43-23-30-27(26-15-9-10-16-28(26)41-30)22-37(43)18-20-42(34(37)47)31(32(45)38-5)17-11-12-19-39-35(48)49-36(2,3)4/h6-10,13-16,29,31,41H,11-12,17-23H2,1-5H3,(H,38,45)(H,39,48)(H,40,44)/t29-,31-,37+/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate has a molecular weight of 672.83 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[(3S)-2-[(2S)-2-acetamido-3-phenylpropanoyl]-2'-oxospiro[4,9-dihydro-1H-pyrido[3,4-b]indole-3,3'-pyrrolidine]-1'-yl]-6-(methylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 71615824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).