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

C48H53N7O8 — CID 10533610

IUPAC(3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIInChI=1S/C48H53N7O8/c1-29(56)42-47(61)53-40(26-31-14-7-4-8-15-31)48(62)55-23-11-18-41(55)46(60)52-37(24-30-12-5-3-6-13-30)43(57)51-39(27-33-28-49-36-17-10-9-16-35(33)36)44(58)50-38(45(59)54-42)25-32-19-21-34(63-2)22-20-32/h3-10,12-17,19-22,28-29,37-42,49,56H,11,18,23-27H2,1-2H3,(H,50,58)(H,51,57)(H,52,60)(H,53,61)(H,54,59)/t29-,37+,38+,39-,40+,41+,42+/m1/s1
InChIKeyFWQSUKMMZDBROS-WUOJXAKJSA-N
MW855.99 g/mol
LogP2.26
Rot. Bonds10

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

(3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 10533610) has the molecular formula C48H53N7O8 and a molecular weight of 855.99 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-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)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
PubChem CID10533610
Molecular FormulaC48H53N7O8
Molecular Weight855.99 g/mol
Exact Mass855.40
IUPAC Name(3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIInChI=1S/C48H53N7O8/c1-29(56)42-47(61)53-40(26-31-14-7-4-8-15-31)48(62)55-23-11-18-41(55)46(60)52-37(24-30-12-5-3-6-13-30)43(57)51-39(27-33-28-49-36-17-10-9-16-35(33)36)44(58)50-38(45(59)54-42)25-32-19-21-34(63-2)22-20-32/h3-10,12-17,19-22,28-29,37-42,49,56H,11,18,23-27H2,1-2H3,(H,50,58)(H,51,57)(H,52,60)(H,53,61)(H,54,59)/t29-,37+,38+,39-,40+,41+,42+/m1/s1
InChIKeyFWQSUKMMZDBROS-WUOJXAKJSA-N
XLogP2.26
TPSA211.06 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.99
LogP ≤ 52.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-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)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-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)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 10533610) is (3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-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)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-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)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is COc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1.
What is the InChIKey of (3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The InChIKey is FWQSUKMMZDBROS-WUOJXAKJSA-N. The full InChI is InChI=1S/C48H53N7O8/c1-29(56)42-47(61)53-40(26-31-14-7-4-8-15-31)48(62)55-23-11-18-41(55)46(60)52-37(24-30-12-5-3-6-13-30)43(57)51-39(27-33-28-49-36-17-10-9-16-35(33)36)44(58)50-38(45(59)54-42)25-32-19-21-34(63-2)22-20-32/h3-10,12-17,19-22,28-29,37-42,49,56H,11,18,23-27H2,1-2H3,(H,50,58)(H,51,57)(H,52,60)(H,53,61)(H,54,59)/t29-,37+,38+,39-,40+,41+,42+/m1/s1.
What are the key properties of (3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
(3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 855.99 g/mol, XLogP of 2.26, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 10533610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).