methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate

C37H42N4O5 — CID 11599797

IUPACmethyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate
SMILESCOC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C37H42N4O5/c1-24-29(30-22-26(45-2)18-19-32(30)39-24)23-34(42)40-33(16-8-5-9-17-35(43)46-3)37(44)38-21-20-28-27-14-10-11-15-31(27)41-36(28)25-12-6-4-7-13-25/h4,6-7,10-15,18-19,22,33,39,41H,5,8-9,16-17,20-21,23H2,1-3H3,(H,38,44)(H,40,42)/t33-/m0/s1
InChIKeyWBURJDQDBKPXRR-XIFFEERXSA-N
MW622.77 g/mol
LogP6.14
Rot. Bonds15

About methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate

methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate (PubChem CID 11599797) has the molecular formula C37H42N4O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate.

Molecular Properties

Compound Namemethyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate
PubChem CID11599797
Molecular FormulaC37H42N4O5
Molecular Weight622.77 g/mol
Exact Mass622.32
IUPAC Namemethyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate
SMILESCOC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C37H42N4O5/c1-24-29(30-22-26(45-2)18-19-32(30)39-24)23-34(42)40-33(16-8-5-9-17-35(43)46-3)37(44)38-21-20-28-27-14-10-11-15-31(27)41-36(28)25-12-6-4-7-13-25/h4,6-7,10-15,18-19,22,33,39,41H,5,8-9,16-17,20-21,23H2,1-3H3,(H,38,44)(H,40,42)/t33-/m0/s1
InChIKeyWBURJDQDBKPXRR-XIFFEERXSA-N
XLogP6.14
TPSA125.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate?
The IUPAC name of methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate (CID 11599797) is methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate.
What is the SMILES notation for methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate?
The canonical SMILES for methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate is COC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate?
The InChIKey is WBURJDQDBKPXRR-XIFFEERXSA-N. The full InChI is InChI=1S/C37H42N4O5/c1-24-29(30-22-26(45-2)18-19-32(30)39-24)23-34(42)40-33(16-8-5-9-17-35(43)46-3)37(44)38-21-20-28-27-14-10-11-15-31(27)41-36(28)25-12-6-4-7-13-25/h4,6-7,10-15,18-19,22,33,39,41H,5,8-9,16-17,20-21,23H2,1-3H3,(H,38,44)(H,40,42)/t33-/m0/s1.
What are the key properties of methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate?
methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate has a molecular weight of 622.77 g/mol, XLogP of 6.14, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoate is sourced from PubChem (CID 11599797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).