(9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone

C18H29N7O5 — CID 137084515

IUPAC(9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone
SMILESCCC1c2nnc(o2)NC(=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN1CC
InChIInChI=1S/C18H29N7O5/c1-5-12-16-23-24-18(30-16)22-17(29)21-13(26)8-19-15(28)11(7-10(3)4)20-14(27)9-25(12)6-2/h10-12H,5-9H2,1-4H3,(H,19,28)(H,20,27)(H2,21,22,24,26,29)/t11-,12?/m0/s1
InChIKeyAYJCZRAVQBCFPX-PXYINDEMSA-N
MW423.47 g/mol
LogP0.15
Rot. Bonds4

About (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone

(9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone (PubChem CID 137084515) has the molecular formula C18H29N7O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone.

Molecular Properties

Compound Name(9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone
PubChem CID137084515
Molecular FormulaC18H29N7O5
Molecular Weight423.47 g/mol
Exact Mass423.22
IUPAC Name(9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone
SMILESCCC1c2nnc(o2)NC(=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN1CC
InChIInChI=1S/C18H29N7O5/c1-5-12-16-23-24-18(30-16)22-17(29)21-13(26)8-19-15(28)11(7-10(3)4)20-14(27)9-25(12)6-2/h10-12H,5-9H2,1-4H3,(H,19,28)(H,20,27)(H2,21,22,24,26,29)/t11-,12?/m0/s1
InChIKeyAYJCZRAVQBCFPX-PXYINDEMSA-N
XLogP0.15
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone?
The IUPAC name of (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone (CID 137084515) is (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone.
What is the SMILES notation for (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone?
The canonical SMILES for (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone is CCC1c2nnc(o2)NC(=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN1CC.
What is the InChIKey of (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone?
The InChIKey is AYJCZRAVQBCFPX-PXYINDEMSA-N. The full InChI is InChI=1S/C18H29N7O5/c1-5-12-16-23-24-18(30-16)22-17(29)21-13(26)8-19-15(28)11(7-10(3)4)20-14(27)9-25(12)6-2/h10-12H,5-9H2,1-4H3,(H,19,28)(H,20,27)(H2,21,22,24,26,29)/t11-,12?/m0/s1.
What are the key properties of (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone?
(9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone has a molecular weight of 423.47 g/mol, XLogP of 0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-13,14-diethyl-9-(2-methylpropyl)-18-oxa-2,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-1(17),15-diene-3,5,8,11-tetrone is sourced from PubChem (CID 137084515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).