(6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C32H43N5O4 — CID 11192254

IUPAC(6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C32H43N5O4/c1-4-10-26-30(38)34-16-9-12-22-11-5-8-15-28(22)41-18-17-33-27(31(39)37-29(21(2)3)32(40)36-26)19-23-20-35-25-14-7-6-13-24(23)25/h5-8,11,13-15,20-21,26-27,29,33,35H,4,9-10,12,16-19H2,1-3H3,(H,34,38)(H,36,40)(H,37,39)/t26-,27+,29+/m0/s1
InChIKeyHXQKKWQVXQUWBQ-YIKNKFAXSA-N
MW561.73 g/mol
LogP3.24
Rot. Bonds5

About (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 11192254) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID11192254
Molecular FormulaC32H43N5O4
Molecular Weight561.73 g/mol
Exact Mass561.33
IUPAC Name(6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C32H43N5O4/c1-4-10-26-30(38)34-16-9-12-22-11-5-8-15-28(22)41-18-17-33-27(31(39)37-29(21(2)3)32(40)36-26)19-23-20-35-25-14-7-6-13-24(23)25/h5-8,11,13-15,20-21,26-27,29,33,35H,4,9-10,12,16-19H2,1-3H3,(H,34,38)(H,36,40)(H,37,39)/t26-,27+,29+/m0/s1
InChIKeyHXQKKWQVXQUWBQ-YIKNKFAXSA-N
XLogP3.24
TPSA124.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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

Launch Full Analysis

Related Compounds

Pasireotide
CID 9941444
Lanepitant
CID 3086681
Seglitide
CID 5311430
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 9850771
Cyt-1010
CID 44129692
N-Acetyl-5-benzyloxytryptamine
CID 563605
Ecumicin
CID 101894301
2-[2-Ethanesulfonylamino-3-(5-propoxy-1H-indol-3-YL)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamimidoyl-benzylamide)
CID 5326888
Chondramide C
CID 25058784
Ohmyungsamycin A
CID 73292459
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)acetamide
CID 10126724
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-2,3-dihydro-1H-indol-2-one
CID 10237631

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 11192254) is (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NCCOc2ccccc2CCCNC1=O.
What is the InChIKey of (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is HXQKKWQVXQUWBQ-YIKNKFAXSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-4-10-26-30(38)34-16-9-12-22-11-5-8-15-28(22)41-18-17-33-27(31(39)37-29(21(2)3)32(40)36-26)19-23-20-35-25-14-7-6-13-24(23)25/h5-8,11,13-15,20-21,26-27,29,33,35H,4,9-10,12,16-19H2,1-3H3,(H,34,38)(H,36,40)(H,37,39)/t26-,27+,29+/m0/s1.
What are the key properties of (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 561.73 g/mol, XLogP of 3.24, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 11192254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).