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

C49H52N8O7 — CID 71449074

IUPAC(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(1H-indol-3-ylmethyl)-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](Cn2ccc3ccccc32)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C49H52N8O7/c1-30(58)43-48(63)53-39(26-32-15-6-3-7-16-32)49(64)57-23-12-21-42(57)47(62)54-40(29-56-24-22-33-17-8-11-20-41(33)56)46(61)52-38(27-34-28-50-36-19-10-9-18-35(34)36)44(59)51-37(45(60)55-43)25-31-13-4-2-5-14-31/h2-11,13-20,22,24,28,30,37-40,42-43,50,58H,12,21,23,25-27,29H2,1H3,(H,51,59)(H,52,61)(H,53,63)(H,54,62)(H,55,60)/t30-,37+,38-,39+,40+,42+,43+/m1/s1
InChIKeySPYQPOOICBVIJX-AYVIFYHYSA-N
MW865.00 g/mol
LogP2.66
Rot. Bonds9

About (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 71449074) has the molecular formula C49H52N8O7 and a molecular weight of 865.00 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
PubChem CID71449074
Molecular FormulaC49H52N8O7
Molecular Weight865.00 g/mol
Exact Mass864.40
IUPAC Name(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(1H-indol-3-ylmethyl)-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](Cn2ccc3ccccc32)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C49H52N8O7/c1-30(58)43-48(63)53-39(26-32-15-6-3-7-16-32)49(64)57-23-12-21-42(57)47(62)54-40(29-56-24-22-33-17-8-11-20-41(33)56)46(61)52-38(27-34-28-50-36-19-10-9-18-35(34)36)44(59)51-37(45(60)55-43)25-31-13-4-2-5-14-31/h2-11,13-20,22,24,28,30,37-40,42-43,50,58H,12,21,23,25-27,29H2,1H3,(H,51,59)(H,52,61)(H,53,63)(H,54,62)(H,55,60)/t30-,37+,38-,39+,40+,42+,43+/m1/s1
InChIKeySPYQPOOICBVIJX-AYVIFYHYSA-N
XLogP2.66
TPSA206.76 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 52.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(naphthalen-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10748217
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 163053118
(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 57339805
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
(3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone
CID 102105931
(3S,9S,12S,15S,18R,21R)-9,15-dibenzyl-18-(1H-indol-3-ylmethyl)-12-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-2,8,11,14,17,20-hexone
CID 10509699
(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 25141118
(3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10843390
2-[(3R,6R,9S,12R,15S)-9-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 10651376
18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 78408128
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-6-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-9-[2-[(S)-methylsulfinyl]ethyl]-3-[2-[(R)-methylsulfinyl]ethyl]-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 154497814

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 71449074) is (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(1H-indol-3-ylmethyl)-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](Cn2ccc3ccccc32)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]-15-(indol-1-ylmethyl)-12-(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 SPYQPOOICBVIJX-AYVIFYHYSA-N. The full InChI is InChI=1S/C49H52N8O7/c1-30(58)43-48(63)53-39(26-32-15-6-3-7-16-32)49(64)57-23-12-21-42(57)47(62)54-40(29-56-24-22-33-17-8-11-20-41(33)56)46(61)52-38(27-34-28-50-36-19-10-9-18-35(34)36)44(59)51-37(45(60)55-43)25-31-13-4-2-5-14-31/h2-11,13-20,22,24,28,30,37-40,42-43,50,58H,12,21,23,25-27,29H2,1H3,(H,51,59)(H,52,61)(H,53,63)(H,54,62)(H,55,60)/t30-,37+,38-,39+,40+,42+,43+/m1/s1.
What are the key properties of (3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(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,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(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 865.00 g/mol, XLogP of 2.66, 9 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)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-15-(indol-1-ylmethyl)-12-(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 71449074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).