(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C44H51N9O6 — CID 46225606

IUPAC(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESNCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C44H51N9O6/c45-19-9-8-17-34-40(55)52-37(23-29-25-47-33-16-7-5-14-31(29)33)44(59)53-20-10-18-38(53)43(58)48-26-39(54)49-35(21-27-11-2-1-3-12-27)41(56)51-36(42(57)50-34)22-28-24-46-32-15-6-4-13-30(28)32/h1-7,11-16,24-25,34-38,46-47H,8-10,17-23,26,45H2,(H,48,58)(H,49,54)(H,50,57)(H,51,56)(H,52,55)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyKAQAQSQLQVJXLZ-LQWITFIISA-N
MW801.95 g/mol
LogP1.87
Rot. Bonds10

About (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 46225606) has the molecular formula C44H51N9O6 and a molecular weight of 801.95 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
PubChem CID46225606
Molecular FormulaC44H51N9O6
Molecular Weight801.95 g/mol
Exact Mass801.40
IUPAC Name(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESNCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C44H51N9O6/c45-19-9-8-17-34-40(55)52-37(23-29-25-47-33-16-7-5-14-31(29)33)44(59)53-20-10-18-38(53)43(58)48-26-39(54)49-35(21-27-11-2-1-3-12-27)41(56)51-36(42(57)50-34)22-28-24-46-32-15-6-4-13-30(28)32/h1-7,11-16,24-25,34-38,46-47H,8-10,17-23,26,45H2,(H,48,58)(H,49,54)(H,50,57)(H,51,56)(H,52,55)/t34-,35-,36-,37-,38-/m0/s1
InChIKeyKAQAQSQLQVJXLZ-LQWITFIISA-N
XLogP1.87
TPSA223.41 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.95
LogP ≤ 51.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 46225606) is (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The InChIKey is KAQAQSQLQVJXLZ-LQWITFIISA-N. The full InChI is InChI=1S/C44H51N9O6/c45-19-9-8-17-34-40(55)52-37(23-29-25-47-33-16-7-5-14-31(29)33)44(59)53-20-10-18-38(53)43(58)48-26-39(54)49-35(21-27-11-2-1-3-12-27)41(56)51-36(42(57)50-34)22-28-24-46-32-15-6-4-13-30(28)32/h1-7,11-16,24-25,34-38,46-47H,8-10,17-23,26,45H2,(H,48,58)(H,49,54)(H,50,57)(H,51,56)(H,52,55)/t34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 801.95 g/mol, XLogP of 1.87, 10 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-benzyl-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 46225606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).