(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C48H53N7O7 — CID 73354483

IUPAC(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C48H53N7O7/c1-30(56)42-47(61)53-40(27-33-18-9-4-10-19-33)48(62)55-25-13-22-41(55)46(60)50-37(24-23-31-14-5-2-6-15-31)43(57)52-39(28-34-29-49-36-21-12-11-20-35(34)36)44(58)51-38(45(59)54-42)26-32-16-7-3-8-17-32/h2-12,14-21,29-30,37-42,49,56H,13,22-28H2,1H3,(H,50,60)(H,51,58)(H,52,57)(H,53,61)(H,54,59)/t30-,37+,38+,39-,40+,41+,42+/m1/s1
InChIKeyMZLDFRZRXWQSEX-CWOGUSIISA-N
MW839.99 g/mol
LogP2.64
Rot. Bonds10

About (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 73354483) has the molecular formula C48H53N7O7 and a molecular weight of 839.99 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
PubChem CID73354483
Molecular FormulaC48H53N7O7
Molecular Weight839.99 g/mol
Exact Mass839.40
IUPAC Name(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C48H53N7O7/c1-30(56)42-47(61)53-40(27-33-18-9-4-10-19-33)48(62)55-25-13-22-41(55)46(60)50-37(24-23-31-14-5-2-6-15-31)43(57)52-39(28-34-29-49-36-21-12-11-20-35(34)36)44(58)51-38(45(59)54-42)26-32-16-7-3-8-17-32/h2-12,14-21,29-30,37-42,49,56H,13,22-28H2,1H3,(H,50,60)(H,51,58)(H,52,57)(H,53,61)(H,54,59)/t30-,37+,38+,39-,40+,41+,42+/m1/s1
InChIKeyMZLDFRZRXWQSEX-CWOGUSIISA-N
XLogP2.64
TPSA201.83 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.99
LogP ≤ 52.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 73354483) is (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The InChIKey is MZLDFRZRXWQSEX-CWOGUSIISA-N. The full InChI is InChI=1S/C48H53N7O7/c1-30(56)42-47(61)53-40(27-33-18-9-4-10-19-33)48(62)55-25-13-22-41(55)46(60)50-37(24-23-31-14-5-2-6-15-31)43(57)52-39(28-34-29-49-36-21-12-11-20-35(34)36)44(58)51-38(45(59)54-42)26-32-16-7-3-8-17-32/h2-12,14-21,29-30,37-42,49,56H,13,22-28H2,1H3,(H,50,60)(H,51,58)(H,52,57)(H,53,61)(H,54,59)/t30-,37+,38+,39-,40+,41+,42+/m1/s1.
What are the key properties of (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 839.99 g/mol, XLogP of 2.64, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 73354483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).