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

C30H39N5O4 — CID 134135712

IUPAC(6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O
InChIInChI=1S/C30H39N5O4/c1-3-9-25-30(38)35(2)20-28(36)34-26(18-22-19-33-24-13-6-5-12-23(22)24)29(37)32-15-8-11-21-10-4-7-14-27(21)39-17-16-31-25/h4-7,10,12-14,19,25-26,31,33H,3,8-9,11,15-18,20H2,1-2H3,(H,32,37)(H,34,36)/t25-,26+/m0/s1
InChIKeyGTOMKYIDVDWWME-IZZNHLLZSA-N
MW533.67 g/mol
LogP2.55
Rot. Bonds4

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

(6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 134135712) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-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(6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID134135712
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name(6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O
InChIInChI=1S/C30H39N5O4/c1-3-9-25-30(38)35(2)20-28(36)34-26(18-22-19-33-24-13-6-5-12-23(22)24)29(37)32-15-8-11-21-10-4-7-14-27(21)39-17-16-31-25/h4-7,10,12-14,19,25-26,31,33H,3,8-9,11,15-18,20H2,1-2H3,(H,32,37)(H,34,36)/t25-,26+/m0/s1
InChIKeyGTOMKYIDVDWWME-IZZNHLLZSA-N
XLogP2.55
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-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 (6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 134135712) is (6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-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 (6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-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 (6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-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]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O.
What is the InChIKey of (6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is GTOMKYIDVDWWME-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-3-9-25-30(38)35(2)20-28(36)34-26(18-22-19-33-24-13-6-5-12-23(22)24)29(37)32-15-8-11-21-10-4-7-14-27(21)39-17-16-31-25/h4-7,10,12-14,19,25-26,31,33H,3,8-9,11,15-18,20H2,1-2H3,(H,32,37)(H,34,36)/t25-,26+/m0/s1.
What are the key properties of (6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-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 533.67 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12R)-12-(1H-indol-3-ylmethyl)-8-methyl-6-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 134135712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).